Collection: TD-DFT and EOM-CCSD Calculations for the GDB-9-Ex Dataset
Kshitij R. Mehta, Massimiliano Lupo Pasini, Dmitry Ganyushin, Pilsun Yoo, Stephan Irle · IEEE data descriptions. · 2025
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.IEEE SOCIETY/COUNCILComputer Society (CS)DATA TYPE/LOCATIONASCII output of first principles calculations; Oak Ridge, TN, USADATA DOI10.13139/OLCF/2318314, 10.13139/OLCF/2318313