The kinetics in the database are given on a per-reaction site basis because the reaction path degeneracy varies with the species involved. To correct for this, we need to multiply the rate from the database by the reaction path degeneracy. But how do we determine this degeneracy?
It may be possible to do this at the reaction generation step, as RMG will automatically generate all of the degenerate reactions. However, we must be careful to not generate the reactions again in a later step. For example, the reaction A -> B can be generated either by reaction of A or reaction of B.
The kinetics in the database are given on a per-reaction site basis because the reaction path degeneracy varies with the species involved. To correct for this, we need to multiply the rate from the database by the reaction path degeneracy. But how do we determine this degeneracy?
It may be possible to do this at the reaction generation step, as RMG will automatically generate all of the degenerate reactions. However, we must be careful to not generate the reactions again in a later step. For example, the reaction A -> B can be generated either by reaction of A or reaction of B.