In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. The folders are named according to the nomenclature in the publication. The Geometry Optimizations can be found in the folders "Opt" and the Single-point energy calculations can be found in the folders "SP". All calculations were performed in Turbomole in Chemshell. The optimized geometries are named geom_opt.xyz. The single-point energies can be found in the out-files. (2023-08-01)

The simulation dataset includes all geometry optimizations corrections and single-point energy calculations. It is organized as follows: The file includes separate folders sorted by structure.