Supplementary Material for GDB-9-Ex

This dataset provides supplementary material for the previously published dataset GDB-9-Ex (1), which is available at the following website: https://www.osti.gov/dataexplorer/biblio/dataset/1890227 The dataset contains a file called gdb9_ex.csv that synthesizes the information contained in GDB-9-Ex. Each row in a .CSV file is associated with a molecule, and the columns contain the following information: 1) molecules ID 2) SMILES string representation 3) DFTB-PE (eV): formation energy 4) first 50 electronic excitation modes 5) oscillators strengths of the first 50 electronic excitation modes The compression of this information into CSV files will allow a more agile extraction and management of information to the users that do not have access to large scale HPC platforms. REFERENCES (1) Lupo Pasini, Massimiliano, Yoo, Pilsun, Mehta, Kshitij, and Irle, Stephan. GDB-9-Ex: Quantum chemical prediction of UV/Vis absorption spectra for GDB-9 molecules. United States: N. p., 2022. Web. doi:10.13139/OLCF/1890227.