In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. Furthermore, the spreadsheet with the collected data is listed. The folders are named according to the nomenclature in the publication. All calculations were performed in Gaussian and the collected data is processed in the spreadsheet. The optimized geometries are named geom_opt.xyz and the partial charges of each atom for each method can be found in the output-files geom_opt.log