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grimme-lab / enso

energetic sorting of conformer rotamer ensembles
https://xtb-docs.readthedocs.io/en/latest/enso_doc/enso.html
GNU Lesser General Public License v3.0
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updating enso #4

Closed fabothch closed 4 years ago

fabothch commented 4 years ago

Added solvent acetonitrile. Updated reference shielding constants calculated with def2-TZVP basis set.