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Reaction energy for A<->B reactions

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Version 2 2023-09-29, 08:32
Version 1 2022-09-08, 07:47
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posted on 2022-09-08, 07:47 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik

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.  

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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