We can also analyse the effect of the switching the partial charges on the shell-structures directly, by performing OPLS/TIP4PEW geometry-optimizations of the water-shells around the frozen B3LYP-D3(BJ) geometries of the complex (Geometries can be found in the next section). The average RMSD between vacuum and CPCM-relaxed water positions is 0.048 Å or roughly 15% of the RMSD between the B3LYP-D3(BJ)-relaxed geometries of the LS and HS state. To see how this translates into liquid structure, figure compares RDFs sampled from MD runs using the vacuum partial charges (blue curves) and CPCM partial charges (green curves). The CPCM-charges show slight improvements towards the AIMD results: