Technical University of Denmark
Browse
molecules_bonds_tzp_energies.csv (170.91 MB)

DFT energies with TZP basis of molecules and bond lists

Download (170.91 MB)
dataset
posted on 2022-09-08, 07:49 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik

This dataset contains the bond types and numbers of each bond of each molecule. It also contains the post-SCF energies with TZP basis sets.  

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