DOE OSTI · 2561503
Collection: TD-DFT and EOM-CCSD Calculations for the GDB-9-Ex Dataset
Abstract
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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Mehta, Kshitij [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000297149981), Pasini, Massimiliano Lupo [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000249806924), Ganyushin, Dmitry [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000173372161), Yoo, Pilsun [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000311401590), Irle, Stephan [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000349954991). 2025-04-01. Collection: TD-DFT and EOM-CCSD Calculations for the GDB-9-Ex Dataset. https://doi.org/10.1109/ieeedata.2025.3556080
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