ReaDuct, for communicating with ORCA's generation of input and output files, Molassembler, for handling molecular structures, and Utilities 66 which contains a broad variety of functionalities essential for all SCINE modules. We monitored the progress of the reaction exploration with the open-source graphical user interface Heron, and the reaction networks can be interactively visualized as standalone HTML files generated with VizChemoton. A detailed description of the parameters employed in the exploration is provided in Section S2.2.