Fix group definitions in Intra_R_Add_Endocyclic#6
Merged
jwallen merged 4 commits intoReactionMechanismGenerator:masterfrom Aug 23, 2012
Merged
Fix group definitions in Intra_R_Add_Endocyclic#6jwallen merged 4 commits intoReactionMechanismGenerator:masterfrom
jwallen merged 4 commits intoReactionMechanismGenerator:masterfrom
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See ReactionMechanismGenerator/RMG-Py#69 for detailed workup. R5_DS_allenic now has consistent atom types and bonds, i.e. *2 is always a Cdd with 2 double bonds. *3 cannot be a Ct nor have a triple bond. multiplebond_intra also now allows *2 to be Cdd
Third body reactions are all in their low pressure limit when they depend on the collider concentration. This change was made in RMG-Py in ReactionMechanismGenerator/RMG-Py@2ea6522 See issue ReactionMechanismGenerator#7
Replace arrhenius coefficient unit 'cm^3/(mol*s)' with 'cm^6/(mol*s)' and 's^-1' with 'cm^3/(mol*s)' in ThirdBody reactions See issue ReactionMechanismGenerator#7
This describes something else, and shouldn't be here. There are probably other examples of this type of thing.
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See ReactionMechanismGenerator/RMG-Py#69 for detailed workup.
R5_DS_allenic now has consistent atom types and bonds, i.e. *2 is always a Cdd
with 2 double bonds. *3 cannot be a Ct nor have a triple bond.
multiplebond_intra also now allows *2 to be Cdd
This seems to close that bug