| 10:23:03 AM PDT - Tue, Jun 28th 2011 |
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Answer - from Eric Bylaska (personal communication)
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http://nwchemgit.github.io/index.php/NWPW#NWPW_Tutorial_3:_using_isodesmic_reaction_energies...
The enthalpy of a molecule at 298.15K is sum of the total energy and a thermal correction to the enthalpy. A good estimate for the thermal correction to the enthalpy can be obtained from a frequency calculation, i.e.
H = E + Hcorrection
Thermodynamic output from a frequency calculation: ...
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