Reaction energy for A<->B reactions
Version 2 2023-09-29, 08:32
Version 1 2022-09-08, 07:47
dataset
posted on 2023-09-29, 08:32 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik<p>Reaction energy for A->B reactions within QM9 for SZ/DZP/TZP basis set and 76 different postSCF functionals prepared from molecule calculations done with ADF. </p>
<p>This item is part of the collection MultiXC-QM9 with DOI: <a href="https://doi.org/10.11583/DTU.c.6185986" target="_blank">10.11583/DTU.c.6185986</a></p>
Funding
Novo Nordisk Foundation (SURE, NNF19OC0057822)
History
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