sorry, we can't preview this file

...but you can still download xyzfiles.zip
xyzfiles.zip (84.86 MB)

xyz files of the QM9 molecules

Download (84.86 MB)

This zipped file contains the coordinates of the QM9_G4MP2 molecules as xyz files. This are optimized in B3LYP/6-31G(2df,p) level of theory.

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

Find out more...

Novo Nordisk Foundation (SURE, NNF19OC0057822)

History

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

ORCID for corresponding depositor

Usage metrics

Licence

Exports