TD-DFT

This is a subset of the original GDB-9-Ex_TD-DFT-PBE0 dataset at https://doi.org/10.13139/OLCF/2318314. It consists of 100 randomly selected molecules from the original dataset that consists of 96,766 molecules. The dataset contains data-intensive quantum chemical electronic structure calculations for organic molecules of the GDB-9-Ex dataset. Calculations were performed using the Time Dependent Density Functional Theory (TDDFT) first principles method using the ORCA software.