MultiXC-QM9

Posted on 08.09.2022 - 09:20 authored by Surajit Nandi

This collection contains all the relevant data for the publication "Large dataset of molecular and reaction energies from multi-level quantum chemical methods". It contains the logfiles for the individual methods, atomic coordinates, reaction energies, bond change for reactions. It also contains the indices of the molecules of the QM9 dataset for which there was either charge separation or there was problem converting the cartesian coordinate to SMILES string.

CITE THIS COLLECTION

Nandi, Surajit; Vegge, Tejs; Bhowmik, Arghya (2022): MultiXC-QM9. Technical University of Denmark. Collection. https://doi.org/10.11583/DTU.c.6185986.v1
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FUNDING

Battery Interface Genome - Materials Acceleration Platform

European Commission

Novo Nordisk Foundation (SURE, NNF19OC0057822)

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