Following the foregoing screening, a set of 250 configurations per water cluster-probe complex was obtained. These energy-ranked configurations were divided into ten bins containing 25 conformers each. We then selected the most stable complex from each bin to get 10 structures per complex and re-optimized the geometries of the probes within the complexes at B3LYP-D3(BJ) /6-31+G**-BSIP 43 using g16; in all cases, the structures of the water clusters were kept fixed at the Temelso geometries. This approach has the advantage of using high-level geometries; however, since they are fixed structures, the donating -OH group in the water clusters will not relax and, hence, the binding energies we calculate will all be upper bounds. The resulting structures constitute the set of complexes for our benchmark calculations. We obtained 2730 complex structures in total.