DFT energies with DZP basis of the molecules
Version 2 2023-09-29, 08:32Version 2 2023-09-29, 08:32
Version 1 2022-09-08, 07:46Version 1 2022-09-08, 07:46
dataset
posted on 2023-09-29, 08:32 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya BhowmikThis dataset contains the log files from single-point energy calculations using DFT/TZP method using SCM. The zip file is compressed.
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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