AISD HOMO-LUMO

10.13139/ORNLNCCS/1869409

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.

Published: 2022-05-25 11:25:25 Download Dataset

Dataset Properties

Field Value
Authors
  • Blanchard, Andrew Oak Ridge National Laboratory
  • Gounley, John Oak Ridge National Laboratory
  • Bhowmik, Debsindhu Oak Ridge National Laboratory
  • Yoo, Pilsun Oak Ridge National Laboratory
  • Irle, Stephan Oak Ridge National Laboratory
Project Identifier N/A
Dataset Type ND Numeric Data
Subjects
  • 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Originating Organizations Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organizations Office of Science (SC);Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
DOE Contract AC05-00OR22725;39KJ95010
Related Identifiers
  • Continues (DOI) https://doi.org/10.1101/2021.12.10.471928

Acknowledgements

Papers using this dataset are requested to include the following text in their acknowledgements:

*Support for 10.13139/ORNLNCCS/1869409 is provided by the U.S. Department of Energy, project N/A under Contract AC05-00OR22725;39KJ95010. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility.