diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py new file mode 100644 index 0000000000..4160cb8189 --- /dev/null +++ b/input/kinetics/families/recommended.py @@ -0,0 +1,49 @@ +# This file contains a dictionary of kinetics families. The families +# set to `True` are recommended by RMG and turned on by default by setting +# kineticsFamilies = 'default' in the RMG input file. Families set to `False` +# are not turned on by default because the family is severely lacking in data. +# These families should only be turned on with caution. + +recommendedFamilies = { +'1,2-Birad_to_alkene': True, +'1,2_Insertion': True, +'1,2_shiftS': True, +'1,3_Insertion_CO2': True, +'1,3_Insertion_ROR': True, +'1,3_Insertion_RSR': True, +'1,4_Cyclic_birad_scission': True, +'1,4_Linear_birad_scission': True, +'1+2_Cycloaddition': True, +'2+2_cycloaddition_CCO': True, +'2+2_cycloaddition_Cd': True, +'2+2_cycloaddition_CO': True, +'Birad_recombination': True, +'Cyclic_Ether_Formation': True, +'Diels_alder_addition': True, +'Disproportionation': True, +'H_Abstraction': True, +'HO2_Elimination_from_PeroxyRadical': True, +'Intra_Diels_alder': True, +'Intra_Disproportionation': True, +'intra_H_migration': True, +'intra_NO2_ONO_conversion': True, +'intra_OH_migration': True, +'Intra_R_Add_Endocyclic': True, +'Intra_R_Add_Exocyclic': True, +'intra_substitutionCS_cyclization': True, +'intra_substitutionCS_isomerization': True, +'intra_substitutionS_cyclization': True, +'intra_substitutionS_isomerization': True, +'ketoenol': True, +'Korcek_step1': False, +'Korcek_step2': False, +'lone_electron_pair_bond': True, +'Oa_R_Recombination': True, +'R_Addition_COm': True, +'R_Addition_CSm': True, +'R_Addition_MultipleBond': True, +'R_Recombination': True, +'Substitution_O': True, +'SubstitutionS': True, +} +