outputs.zip (8.26 GB)
Bond change for reactions and reaction energies
datasetposted on 08.09.2022, 07:44 authored by Surajit NandiSurajit 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
Battery Interface Genome - Materials Acceleration Platform
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