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Bond change for reactions and reaction energies

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posted on 2022-09-08, 07:44 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik

Bond changes for reaction and reaction energies for a few selected functionals with TZP basis for the molecules.

This item is part of the collection MultiXC-QM9 with DOI: 10.11583/DTU.c.6185986

And the related article DOI: https://doi.org/10.1021/acs.jcim.2c00760

Funding

Novo Nordisk Foundation (SURE, NNF19OC0057822)

Battery Interface Genome - Materials Acceleration Platform

European Commission

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