We simulated SAC systems with four transition metals (i.e., Mn, Fe, Co, and Ru) in two resting state oxidation states (i.e., II and III). Therefore, the total charge of the overall systems could vary, depending on the metal oxidation state and coordination environment. Following the same approach as our previous work , we simulated N and P coordinating atoms with a net -1 (0) charge for 5-membered (6-membered) ring SAC models. In contrast to the charge of N and P coordinating atoms, we simulated both O and S coordinating atoms with 0 charge in models for both 5-membered and 6-membered ring SACs. When there are an odd number of O or S coordinating atoms in 6-membered rings, we treated the flake model with +1 charge to satisfy the octet rule (Supporting Information Table ). When we have a second coordinating shell dopant (i.e., N, O, P and S), all substitutions are made without altering net charge. All the catalytic intermediates were examined in both low-spin (LS) and intermediate-spin (IS) configurations, with the spin states being determined based on those that are applicable to both the resting state M(II/III) and the oxidized M(IV/V)=O intermediate. Specifically, this corresponds to LS singlet/IS triplet for 3d 2 Mn(V)=O, LS doublet/IS quartet for 3d 3 Mn(IV)=O/ Fe(V)=O or 3d 5 Co(IV)=O or 4d 3