sorry, we can't preview this file

...but you can still download (6.41 GB)

DFT energies with TZP basis of the molecules

Download (6.41 GB)

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 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


Battery Interface Genome - Materials Acceleration Platform

European Commission

Find out more...

Novo Nordisk Foundation (SURE, NNF19OC0057822)


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

ORCID for corresponding depositor