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 BhowmikThis csv file contains atomization energies of the molecules with TZP, SZ, and DZP basis sets. The data is both in CSV and SQLite format.
This item is part of the collection MultiXC-QM9 with DOI: 10.11583/DTU.c.6185986