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Thanks for raising this issue. To be completely aware of what is happening, we would need the content of your pure_parameters.json file, but the fact that Joback gives ~0 and the other outputs suggest, that it does not contain Joback parameters. In this case the eos will fall back on the QSPR method whereas the functional will use Joback where all parameters are 0.
It is indeed confusing behavior that we should attempt to make more transparent.
Contributions.IdealGas
uses different methods for EoS and DFT (see below).Joback gives very small values for the
IdealGas
molar enthalpy (as fat as I tested all in the range ~1e-13 * JOULE).The text was updated successfully, but these errors were encountered: