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Chirality not taken into account #4

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gmagoon opened this issue Mar 16, 2011 · 0 comments
Open

Chirality not taken into account #4

gmagoon opened this issue Mar 16, 2011 · 0 comments

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@gmagoon
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gmagoon commented Mar 16, 2011

CanTherm doesn't easily allow to account for changes in chirality (mirror symmetry) between reactants and TS which can cause errors of a factor of two in the computed rate constant. It could also contribute to entropy (S) being off by a factor of R*ln(2).
I think this may be addressed (in a somewhat hackish manner) in the version of CanTherm that I use as a submodule with RMG-Java.
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