molecules_qm9.db (3.98 GB)
Switch ViewSwitch between different file views Thumbnail view List view File view
Atomization energies with all basis sets and functionals
datasetposted on 2022-09-08, 07:49 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik
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.
This item is part of the collection MultiXC-QM9 with DOI: 10.11583/DTU.c.6185986
Novo Nordisk Foundation (SURE, NNF19OC0057822)
Battery Interface Genome - Materials Acceleration Platform
European CommissionFind out more...