Fig. 4. Excess charge (δ –) or lack of charge (δ +) on H, O, and O–O in *OH and *OOH. While the charges of H in *OH (light blue), H in *OOH (brown), and O in *OH (gray) are relatively constant for the different metal centers, that of O–O in *OOH (orange) undergoes large changes as the metal ion goes from Cr to Cu. The red dashed lines correspond to the average values of O and H in *OH. Error bars are provided to show the effect of the ring ligands.
