Merge pull request #80 from alexsquires/master

draft io.ipynb

Author: j-m-dean

content/data_work/benzene_data.csv

@@ -0,0 +1,104 @@
+Temperature (K),Density (mol/m3)
+320,10887
+320.5,10880
+321,10873
+321.5,10866
+322,10859
+322.5,10852
+323,10845
+323.5,10838
+324,10831
+324.5,10824
+325,10817
+325.5,10810
+326,10803
+326.5,10796
+327,10789
+327.5,10782
+328,10775
+328.5,10768
+329,10761
+329.5,10754
+330,10747
+330.5,10740
+331,10733
+331.5,10726
+332,10719
+332.5,10712
+333,10705
+333.5,10697
+334,10690
+334.5,10683
+335,10676
+335.5,10669
+336,10662
+336.5,10655
+337,10648
+337.5,10641
+338,10634
+338.5,10627
+339,10619
+339.5,10612
+340,10605
+340.5,10598
+341,10591
+341.5,10584
+342,10577
+342.5,10570
+343,10562
+343.5,10555
+344,10548
+344.5,10541
+345,10534
+345.5,10527
+346,10519
+346.5,10512
+347,10505
+347.5,10498
+348,10491
+348.5,10483
+349,10476
+349.5,10469
+350,10462
+350.5,10455
+351,10447
+351.5,10440
+352,10433
+352.5,10426
+353,10418
+353.13,10417
+353.13,35.561
+353.5,35.519
+354,35.463
+354.5,35.407
+355,35.351
+355.5,35.296
+356,35.24
+356.5,35.185
+357,35.13
+357.5,35.075
+358,35.021
+358.5,34.966
+359,34.912
+359.5,34.858
+360,34.804
+360.5,34.751
+361,34.697
+361.5,34.644
+362,34.591
+362.5,34.538
+363,34.485
+363.5,34.433
+364,34.381
+364.5,34.328
+365,34.276
+365.5,34.225
+366,34.173
+366.5,34.122
+367,34.07
+367.5,34.019
+368,33.968
+368.5,33.917
+369,33.867
+369.5,33.816
+370,33.766

content/data_work/computational_output.txt

@@ -0,0 +1,7 @@
+Starting program...
+Loading atomic coordinates...
+Starting the calculation...
+Conformer 1 energy = 2331.2 kcal mol-1
+Conformer 2 energy = 2329.1 kcal mol-1
+Conformer 3 energy = 2330.4 kcal mol-1
+Calculation complete