Anders S. Christensen,
Sai Krishna Sirumalla,
Zhuoran Qiao,
Michael B. OConnor,
Daniel G. A. Smith,
Feizhi Ding,
Peter J. Bygrave,
Animashree Anandkumar,
Matthew Welborn,
Frederick R. Manby,
Thomas F. Miller,
Version 0 of Colab Fit Dataset published 2023 via ColabFit
All DFT single-point calculations for the OrbNet Denali training set were carried out in Entos Qcore version 0.8.17 at the ωB97X-D3/def2-TZVP level of theory using in-core density fitting with the neese=4 DFT integration grid.