Note that while the xTB-sTDA portion of the workflow was standardized, the TD-DFT data was database-dependent. For consistency, only databases that used the B3LYP functional were included in this study, but initial coordinate generation technique and basis sets for (TD)DFT varied for each dataset. The specific settings for each database are shown in Table . Once excited state values using both xTB-sTDA and TD-DFT were either compiled or calculated, they could be fed to the ML model.