Collection: TD-DFT and EOM-CCSD Calculations for the GDB-9-Ex Dataset

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

doi:10.1109/IEEEDATA.2025.3556080

Title: Collection: TD-DFT and EOM-CCSD Calculations for the GDB-9-Ex Dataset

Journal Article · 31 March 2025 · IEEE Data Descriptions

DOI: https://doi.org/10.1109/IEEEDATA.2025.3556080 · OSTI ID:2561503

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Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

We present two datasets that contain quantum chemical electronic structure calculations for organic molecules from the GDB-9-Ex dataset. The “GDB-9-Ex_TD-DFT-PBE0” dataset contains calculations performed using the time-dependent density functional theory (TD-DFT) first principles method, and the “GDB-9-Ex_EOMCCSD” dataset contains calculations performed using the equation-of-motion coupled cluster (EOM-CCSD) method. Both types of calculations were performed using the ORCA software and provided ultraviolet-visible spectra with a high level of accuracy.

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

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

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2561503

Journal Information:: IEEE Data Descriptions, Journal Name: IEEE Data Descriptions Vol. 2; ISSN 2995-4274

Publisher:: Institute of Electrical and Electronics Engineers (IEEE)Copyright Statement

Country of Publication:: United States

Language:: English

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