DFT energies with SZ basis of the molecules
Version 2 2023-09-29, 08:32Version 2 2023-09-29, 08:32
Version 1 2022-09-08, 07:45Version 1 2022-09-08, 07:45
dataset
posted on 2023-09-29, 08:32 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya BhowmikThe energy values of the QM9 molecules with the 76 XC functionals with SZ dataset.
This item is part of the collection MultiXC-QM9 with DOI: 10.11583/DTU.c.6185986
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Novo Nordisk Foundation (SURE, NNF19OC0057822)
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