got rid of scaling to N because it throws an error. see issue #66

ReactionMechanismGenerator · Mar 14, 2019 · b8b6140 · b8b6140
1 parent 3ca8782
commit b8b6140
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py
@@ -1284,7 +1284,7 @@ def setDeltaAtomicAdsorptionEnergies(self, bindingEnergies):
             'O': rmgpy.quantity.Energy(-3.586, 'eV/molecule'),
             'N': rmgpy.quantity.Energy(-4.352, 'eV/molecule'),
         }
-        for element in 'CHON':
+        for element in 'CHO':
             deltaAtomicAdosrptionEnergy[element].value_si =  bindingEnergies[element].value_si - deltaAtomicAdosrptionEnergy[element].value_si
         self.deltaAtomicAdsorptionEnergy = deltaAtomicAdosrptionEnergy