This dataset contains three types of data: 1) Jupyter notebooks (.ipynb) for the calculation of solvation free energies and for the recreation of all figures in the publication; 2) Gromacs files containing the solute and solvent topology (.gro, .itp, .top), the trajectories (.trr) and simulation parameter files (.mdp); 3) Results for solvation free energies from DFT based on the PC-SAFT equation of state (.csv). Additional information regarding the files of this dataset can be found in the README.md.

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - Project Number 327154368 - SFB 1313. Molecular dynamics simulations were performed on the computational resource BinAC at High Performance and Cloud Computing Group at the Zentrum für Datenverarbeitung of the University of Tübingen, funded by the state of Baden-Württemberg through bwHPC and DFG through grant no INST 37/935-1 FUGG.