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;39KJ95010

Originating 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)

Related resources

Continues (DOI): https://doi.org/10.1101/2021.12.10.471928

Details

DOI

10.13139/ORNLNCCS/1869409

Release date

May 25, 2022

Dataset

Dataset type

ND Numeric Data

Acknowledgements

Users should acknowledge the OLCF in all publications and presentations that speak to work performed on OLCF resources:

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.