obthermo(1) | General Commands Manual (urm) | obthermo(1) |
obthermo
— extract
the thermochemistry for a molecule
obthermo |
[options] filename |
The obthermo tool can be used to extract the thermochemistry, e.g. Delta H formation Delta G formation and the standard entropy from e.g. a Gaussian calculation.
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October 26, 2017 | Open Babel 2.4.1 |