RMG-database v2.3.0
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Kinetics rules to training reactions
- All kinetics rules have been converted into training reactions by converting
each group to the smallest molecule that matches it - Training reactions are preferred over rules because they correspond to a
specific reaction and are therefore easier to update - This conversion is in anticipation of upcoming changes to trees in kinetics families
- All kinetics rules have been converted into training reactions by converting
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Additions:
- R_Addition_MultipleBond training reactions
- intra_NO2_ONO_conversion training reactions
- SABIC_aromatics thermo library (CBS-QB3, RRHO)
- McGowan volumes for noble gases
- More entries added to Lai_Hexylbenzene libraries
- Architecture and weights for neural network thermo estimator