both first peaks of Fe-O and C-O are shifted towards shorter distances, closer to the AIMD values. However, for the C-O RDF, the small peak around 5 Å, which isn't at all present in the AIMD curve, is amplified further. Lastly, especially for the Fe-O RDF, the differences brought about by switching the set of charges are much smaller than the differences between the AIMD and MM model. q(HS) q(HS-LS) q(LS) q(HS) q(HS-LS) Fe -0.635166 -0.167006 0.468160 -0.680959 -0.452249 0.228710 q(HS) q(HS-LS) q(LS) q(HS) q(HS-LS) Figure : RDFs sampled from MD runs using the vacuum charges (blue curves) and the CPCM chargesr (green curves) from table , compared to the AIMD-sampled RDFs from literature 9,10 (red curves).