We calculate the reaction energetics of methane-to-methanol conversion by codoped SACs with four metals (M = Mn, Fe, Co, and Ru) in two oxidation states (i.e., M(II)/M(III)) in their corresponding spin states (Supporting Information Table ). As in prior work , we compute energetics for the radical rebound mechanism 80 for methane-to-methanol conversion starting from the resting state structure (1). In this mechanism, we form a high-valent terminal M(IV/V)=oxo