In addition to explicit solvent methods, the present data can also be applied to benchmarking and developing implicit solvent methods at different levels of theory, ranging from classical density functional and integral equation theories to dielectric continuum solvent models. For instance, even the minimal parameterization of dielectric continuum models requires at least structural and thermodynamic data for the cavity function and the effective interaction free energy, respectively. Up until now, the needed data has been available only for small molecules and ions, and even when continuum models are applied to modelling metallic surfaces, the parameter sets developed for molecules and ions in bulk liquids are utilized due to the lack of metal-specific structural and thermodynamic data; this is very problematic as the implicit solvent models require system-dependent parameterization. As the needed free energies of surface solvation have not been measured for well-defined surfaces, the best option is to utilize computed values. Hence, the current work presents the first step towards a reliable computation of thermodynamic and structural data, which can be used in parameterizing and benchmarking metal-water-specific implicit solvent models.