AISD HOMO-LUMO
- 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
Overview
Description
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.
Funding Resources
DOE Contract Number
AC05-00OR22725;39KJ95010Originating Research Organization
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)Project Identifier
N/ARelated Resources
- Continues (DOI): https://doi.org/10.1101/2021.12.10.471928
Details
DOI
10.13139/ORNLNCCS/1869409Release Date
May 25, 2022Dataset
Dataset Type
ND Numeric DataAcknowledgements
This work was carried out [in part] at Oak Ridge National Laboratory, managed by UT-Battelle, LLC for the U.S. Department of Energy under contract DE-AC05-00OR22725.
Category
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY