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reactions.csv (3.3 GB)

Index of reactions, reactants, and products

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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

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ORCID for corresponding depositor

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    DTU Energy

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    Keywords

    reaction datasetmolecular energiesisodesmic reactions

    Licence

    CC BY 4.0

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