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TZP.zip (6.41 GB)

DFT energies with TZP basis of the molecules

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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

Funding

Battery Interface Genome - Materials Acceleration Platform

European Commission

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Novo Nordisk Foundation (SURE, NNF19OC0057822)

History

Related publications (DOI or link to DTU Orbit, DTU Findit)

ORCID for corresponding depositor