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AISD HOMO-LUMO

    Andrew Blanchard | Oak Ridge National Laboratory
    John Gounley | Oak Ridge National Laboratory
    Debsindhu Bhowmik | Oak Ridge National Laboratory
    Pilsun Yoo | Oak Ridge National Laboratory
    Stephan Irle | Oak Ridge National Laboratory
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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 Information

DOE Contract Number

AC05-00OR22725

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 Works

Details

DOI

https://doi.org/10.13139/ORNLNCCS/1869409

Release Date

May 25, 2022

Subject

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Dataset

Dataset Type

ND Numeric Data

Cite This Dataset:

Blanchard, A., Gounley, J., Bhowmik, D., Yoo, P., Irle, S. (2022). AISD HOMO-LUMO. Oak Ridge National Laboratory. https://doi.org/10.13139/ORNLNCCS/1869409.

Acknowledgements

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.