For completeness, we repeat the analysis of the 17-shell in the main text for the largest B3LYP-D3(BJ) optimized cluster here. The main change with respect to the 17-water shell is that pose C has shifted slightly towards longer distances. This is because the B3LYP-D3(BJ) vacuum-distance of pose C has also become longer, extending from roughly 4.8 Å for The fully drawn lines represent the vacuum-relaxed B3LYP-D3(BJ) distances, whereas the dash-dotted lines represent the vacuum-relaxed OPLS/TIP4PEW distances, using the partial charges optained from vacuum calculations. The "Unlabeled" distribution samples the Fe-O distances of OPLS/TIP4PEW poses that could not be unambiguously identified as one of the 4 poses from the B3LYP-D3 optimized shell.