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The default reference state option is bar1M which should not be changed for normal production runs. In order to compare the solvation free energy with solvation free energies from COSMO-RS the reference state can be set to reference which corresponds to the same reference option as in COSMO-RS. This could be done with: xtb coord --opt --alpb water reference
If I do the calculation as proposed, what does this imply? Does it imply it also uses the ideal conductor?
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The official documentation states the following:
The default reference state option is bar1M which should not be changed for normal production runs. In order to compare the solvation free energy with solvation free energies from COSMO-RS the reference state can be set to reference which corresponds to the same reference option as in COSMO-RS. This could be done with:
xtb coord --opt --alpb water referenceIf I do the calculation as proposed, what does this imply? Does it imply it also uses the ideal conductor?
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