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lines changed Original file line number Diff line number Diff line change @@ -765,10 +765,10 @@ def calculateTSTRateCoefficient(self, T):
765765 for spec in self .reactants :
766766 logging .debug (' Calculating Partition function for ' + spec .label )
767767 Qreac *= spec .getPartitionFunction (T ) / (constants .R * T / 101325. )
768- E0 -= spec .conformer ._E0 .value_si
768+ E0 -= spec .conformer .E0 .value_si
769769 logging .debug (' Calculating Partition function for ' + self .transitionState .label )
770770 Qts = self .transitionState .getPartitionFunction (T ) / (constants .R * T / 101325. )
771- E0 += self .transitionState .conformer ._E0 .value_si
771+ E0 += self .transitionState .conformer .E0 .value_si
772772 k = (constants .kB * T / constants .h * Qts / Qreac ) * math .exp (- E0 / constants .R / T )
773773
774774 # Apply tunneling correction
Original file line number Diff line number Diff line change @@ -285,7 +285,7 @@ def getEnthalpy(self, T):
285285 if self .hasThermo ():
286286 H = self .thermo .getEnthalpy (T )
287287 elif self .hasStatMech ():
288- H = self .conformer .getEnthalpy (T ) + self .conformer ._E0 .value_si
288+ H = self .conformer .getEnthalpy (T ) + self .conformer .E0 .value_si
289289 else :
290290 raise Exception ('Unable to calculate enthalpy for species {0!r}: no thermo or statmech data available.' .format (self .label ))
291291 return H
@@ -315,7 +315,7 @@ def getFreeEnergy(self, T):
315315 if self .hasThermo ():
316316 G = self .thermo .getFreeEnergy (T )
317317 elif self .hasStatMech ():
318- G = self .conformer .getFreeEnergy (T ) + self .conformer ._E0 .value_si
318+ G = self .conformer .getFreeEnergy (T ) + self .conformer .E0 .value_si
319319 else :
320320 raise Exception ('Unable to calculate free energy for species {0!r}: no thermo or statmech data available.' .format (self .label ))
321321 return G
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