Technical University of Denmark
Browse
1/1
2 files

Atomization energies with all basis sets and functionals

dataset
posted on 2022-09-08, 07:49 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik

This csv file contains atomization energies of the molecules with TZP, SZ, and DZP basis sets. The data is both in CSV and SQLite format.  

This item is part of the collection MultiXC-QM9 with DOI: 10.11583/DTU.c.6185986

Funding

Novo Nordisk Foundation (SURE, NNF19OC0057822)

Battery Interface Genome - Materials Acceleration Platform

European Commission

Find out more...

History

ORCID for corresponding depositor

Usage metrics

    DTU Energy

    Licence

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC