Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data

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.