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DFT energies with TZP basis of the molecules
This zip file contains the log files corresponding to the 76 XC energies. The log files contains single point calculations on the geometries of the xyzfiles.zip molecules. The TZP basis was used in combination with the DFT functionals.
This item is part of the collection MultiXC-QM9 with DOI: 10.11583/DTU.c.6185986
Novo Nordisk Foundation (SURE, NNF19OC0057822)
Battery Interface Genome - Materials Acceleration Platform
European CommissionFind out more...