xyz files of the QM9 molecules

https://doi.org/10.11583/DTU.19780570

dataset

posted on 2022-09-06, 11:42 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik

<p>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.</p> <p>This item is part of the collection MultiXC-QM9 with DOI: <a href="https://doi.org/10.11583/DTU.c.6185986" target="_blank">10.11583/DTU.c.6185986</a></p>

Funding

Novo Nordisk Foundation (SURE, NNF19OC0057822)

Battery Interface Genome - Materials Acceleration Platform

European Commission

Find out more...

History

Related Materials

1.
DOI - Is supplement to https://doi.org/10.26434/chemrxiv-2022-fs70n
2.
DOI - Is supplement to https://doi.org/10.11583/DTU.c.6185986

ORCID for corresponding depositor

https://www.orcid.org/0000-0002-7105-2209

xyz files of the QM9 molecules

Funding

Novo Nordisk Foundation (SURE, NNF19OC0057822)

Battery Interface Genome - Materials Acceleration Platform

History

Related Materials

ORCID for corresponding depositor

Usage metrics

Categories

Keywords

Licence

Exports