AISD HOMO-LUMO

Dataset · Wed May 25 00:00:00 EDT 2022

DOI:https://doi.org/10.13139/ORNLNCCS/1869409· OSTI ID:1869409

Blanchard, Andrew ^[1]; Gounley, John; Bhowmik, Debsindhu; Yoo, Pilsun; Irle, Stephan

---

1. ORNL-OLCF

Molecules with HOMO-LUMO gap calculated using DFTB. The molecules are a subset of a dataset generated for previous work (https://www.biorxiv.org/content/10.1101/2021.12.10.471928v1), which augmented the Enamine REAL database (https://enamine.net/). Molecules may be available for purchase through Enamine.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: Office of Science (SC); Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1869409
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY