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add energy_correction to the E0s in each network
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arkane/explorer.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -250,9 +250,9 @@ def execute(self, output_file, plot, file_format='pdf', print_summary=True, spec
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for rxn in network.path_reactions:
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if rxn.transition_state is None:
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if rxn.network_kinetics is None:
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E0 = sum([spec.conformer.E0.value_si for spec in rxn.reactants]) + rxn.kinetics.Ea.value_si
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E0 = sum([spec.conformer.E0.value_si for spec in rxn.reactants]) + rxn.kinetics.Ea.value_si + network.energy_correction
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else:
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E0 = sum([spec.conformer.E0.value_si for spec in rxn.reactants]) + rxn.network_kinetics.Ea.value_si
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E0 = sum([spec.conformer.E0.value_si for spec in rxn.reactants]) + rxn.network_kinetics.Ea.value_si + network.energy_correction
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rxn.transition_state = rmgpy.species.TransitionState(conformer=Conformer(E0=(E0 * 0.001, "kJ/mol")))
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for network in self.networks:

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