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CENSO
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
https://xtb-docs.readthedocs.io/en/latest/CENSO_docs/censo.html
GNU Lesser General Public License v3.0
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README update
#6
Closed
fabothch
closed
3 years ago
fabothch
commented
3 years ago
more functionals for func3 available
SD on OR and NMR available for a fixed value of 0.4 kcal/mol