AISD HOMO-LUMO
10.13139/ORNLNCCS/1869409Molecules 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 DatasetDataset Properties
Field | Value |
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Authors |
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Project Identifier | N/A |
Dataset Type | ND Numeric Data |
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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 |
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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.