Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules

Lupo Pasini, Massimiliano; Mehta, Kshitij; Yoo, Pilsun; Irle, Stephan

doi:10.1038/s41597-023-02408-4

Title: Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules

Journal Article · 21 August 2023 · Scientific Data

DOI: https://doi.org/10.1038/s41597-023-02408-4 · OSTI ID:1996051

Lupo Pasini, Massimiliano; Mehta, Kshitij; Yoo, Pilsun;

Abstract We present two open-source datasets that provide time-dependent density-functional tight-binding (TD-DFTB) electronic excitation spectra of organic molecules. These datasets represent predictions of UV-vis absorption spectra performed on optimized geometries of the molecules in their electronic ground state. The GDB-9-Ex dataset contains a subset of 96,766 organic molecules from the original open-source GDB-9 dataset. The ORNL_AISD-Ex dataset consists of 10,502,904 organic molecules that contain between 5 and 71 non-hydrogen atoms. The data reveals the close correlation between the magnitude of the gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), and the excitation energy of the lowest singlet excited state energies quantitatively. The chemical variability of the large number of molecules was examined with a topological fingerprint estimation based on extended-connectivity fingerprints (ECFPs) followed by uniform manifold approximation and projection (UMAP) for dimension reduction. Both datasets were generated using the DFTB+ software on the “Andes” cluster of the Oak Ridge Leadership Computing Facility (OLCF).

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1996051

Journal Information:: Scientific Data, Journal Name: Scientific Data Journal Issue: 1 Vol. 10; ISSN 2052-4463

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Supplementary Material for ORNL_AISD-Ex Yoo, Pilsun; Lupo Pasini, Massimiliano; Mehta, Kshitij Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States) https://doi.org/10.13139/OLCF/1985737	dataset	January 2023
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