Technical University of Denmark
Browse

Index of reactions, reactants, and products

Download (3.3 GB)
dataset
posted on 2022-09-08, 07:48 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik

This csv file contains the indices of the molecules of the QM9 dataset and a unique index of each of the reactions derived from it.  

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

    Categories

    Keywords

    reaction datasetmolecular energiesisodesmic reactions

    Licence

    CC BY 4.0

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC