The previous discussion deals with the sole interaction between [Fe(bpy) 3 ] 2+ and a single H 2 O molecule, whereas in the solution phase, there will be a host of noncovalent interactions among the complex and solvent molecules, as well as between the solvent molecules themselves. To inspect the extent of the effect of dispersion correction to DFT calculations , we notice the similarity of the results to those of the [Fe(bpy