For each dye molecule in the combined experimental dataset, as well as a set of molecules with dye-like substructures parsed from USPTO patents and commercial vendors, initial geometries were generated using RDKit to convert the SMILES strings into Cartesian coordinates. These geometries were refined using semi-empirical tight-binding density functional theory (GFN2-xTB) in the ORCA software, 37 followed by geometry optimizations at the BP86 38 -D3 39 /def2-SVP 40 level of theory. Finally, TD-DFT calculations were performed with the Tamm-Dancoff approximation (TDA) at the ωB97X-D3 42 /def2-SVPD level of theory in Orca. This pipeline was completed for 28,772 molecules, of which 10,409 had a corresponding experimental measurement in at least one solvent from one of the aforementioned datasets. The total number of experiments with a corresponding TD-DFT calculation in vacuum was 19,409 (including measurements of the same molecule taken in more than one solvent).