In this work, we have benchmarked computational models for describing the noncovalent interactions between the photoswitch-workhorse complex [Fe(bpy) 3 ] 2+ in two electronic states, and the neighbouring water molecules in its closest solvation shell. Our benchmark showed that long-range dispersion effects play a significant role in governing the solute-solvent noncovalent interactions which cannot be ignored, but also that these effects are accurately approximated by computationally inexpensive, parametrized models such as the D3(BJ) correction, even though these have not been specifically created with solvation in mind.