Atomization energies with all basis sets and functionals
dataset
posted on 2022-09-08, 07:49 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik<p>This csv file contains atomization energies of the molecules with TZP, SZ, and DZP basis sets. The data is both in CSV and SQLite format. </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
Related Materials
- 1.
- 2.
