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UndeterminableKineticsError for [C]1=C=CC#C1 <-> C12[C]=C1C#C2 #116
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It is worth a look to see why RMG is identifying a reaction that it then cannot generate kinetics for. However, the actual problem is more likely that RMG is even considering this goofy C5H reaction at all. According to the website, we're not applying any sort of ring correction to the thermo of |
The head
with no triple bonds. Likewise,
I guess if triple bonds aren't allowed in rings, they should be in a forbidden structures file. But at some point presumably a ring is big enough it could contain a triple bond? |
I added triple-bonds-in-small-rings to the global forbidden structures file (as we don't apply meaningful ring corrections to them) but then ended up with this:
in |
This is like issue #69 but for Intra_R_Add_Exocyclic instead of Endocyclic. |
@pierrelb I added Cdd atom type to *3 in Intra-R-Add-Enxocyclic reaction family ( similar to what we did before for Intra_R_Add_Exocyclic reaction family), hopefully 'faribas/RMG-database@090141f' fixes bugs in Intra_R_Add_Enxocyclic. |
Two minor syntaxes are fixed 'faribas/RMG-database@50b8357' |
Closed by recent changes to https://github.com/rwest/RMG-database/ |
A methyl butanoate job just died after ~2 hours with this:
The text was updated successfully, but these errors were encountered: