Technical University of Denmark
Browse
1/3
50 files

Reaction energy for A<->B reactions

Version 2 2023-09-29, 08:32
Version 1 2022-09-08, 07:47
dataset
posted on 2023-09-29, 08:32 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik

Reaction energy for A->B reactions within QM9 for SZ/DZP/TZP basis set and 76 different postSCF functionals prepared from molecule calculations done with ADF.  

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