Training Reaction Fixing #344
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Fixed database label issue for: Family = H_Abstraction, Species = NH3, NH2
Fixed database label issue for:
Family = H_Abstraction, Species = CH4, CH3
Fixed database label issue for:
Family = H_Abstraction, Species = H2O, OH
Fixed database label issue for:
Family = Disproportionation, Species = CH3
… the highest rates per reaction family for unimolecular and bimolecular reactions at a discrete temperature.
…produce the highest rates per reaction family for unimolecular and bimolecular reactions at a discrete temperature.
Missing thermochemistry for species COOOC seems to be the problem
Modified from a commit by @mliu49 where all of the GA reactions have been kept
Rank 10 entries removed in favor of Rank 5 and 4
…hat need to be checked for Intra_R_Add_Endocyclic.
that nedd to be checked and removed Collision Limit Violators in R_Addition_MultipleBond Modified from commit by @ajocher with GAV kept in
…hat need to be checked and removed Collision Limit Violators in R_Recombination.
…ank 10 in favor to rank 5.
… in favor to rank 5.
Based on commit by @mjohnson541 but with GAV kept
Original author: @mjohnson541
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@mjohnson541, any plans for updating and merging this? |
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Remove unreasonable high rates that prevented us from setting a bounds on rates within each family for filtering
Remove unnecessary duplicate reactions from the database
Emergent considerations:
Refitting GAV estimate training reactions
Removing training reactions with small temperature ranges