In this dataset, all simulation data are listed. That includes all geometry optimizations, single-point calculations, and IBO calculations. Furthermore, thermal corrections for the calculation of the equilibrium constants are listed. Additionally, the spreadsheet with the collected data and the figures with the visualizations of the IBOs are listed.

The simulation dataset includes all geometry optimizations including thermal corrections, single-point energy calculations, IBO calculations, and IBO visualizations. It is organized as follows: The file includes separate folders sorted by calculation type.