In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling. Furthermore, the spreadsheet with the collected data is listed. The folders are named similar to the nomenclature in the publication. All calculations were performed in Turbomole via Chemshell and the collected data is processed in the spreadsheet. The optimized geometries are named geom_opt.xyz and the resulting conformers from the conformational sampling can be found in the file crest_conformers.xyz. The single-point energies can be found in the out-files.