sorry, we can't preview this file

...but you can still download (563.55 MB)

Semi-empirical energies with XTB method of molecules

Download (563.55 MB)

This dataset contains the log files from single-point energy calculations using XTB. The zip file is compressed.

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

Usage metrics