We consider one of the previous system for which we calculated the chemical potential ∆µ CnAm where only one electrolyte unit (N CnAm = 1) is inserted in the box (first line of upper and lower Table ). Electrolyte solvation at infinite dilution is thus studied using a moderate box size. These small systems contain enough water molecules to capture the thermodynamics of electrolyte solvation because experiments and MD simulations demonstrated that ions disturb hydrogen bonds between water molecules only in the first and second solvation shell. At the end of each NCMC move, we capture the distance separating the ion pair in order to construct the radial distribution function and deduce the potential of mean force of ion pair at infinite dilution, as shown in Figure in the Supporting Information. This approach is more suitable than analyzing (N, V, T ) simulations where only one ion pair is present because ion pair formation (i.e., short distance between ions) can be more easily sampled.