In addition to oxo formation, HAT and rebound, the energetics of the release step could be unfavorable, leading to lack of conversion of methane to methanol by not allowing turnover or through overoxidation. Thus, we also compared broad trends in release energetics. We observe that all ΔE(release) energetics are unfavorable for the codoped SACs, with a wide range from weakly (ca. 2-3 kcal/mol) to strongly (ca. 90 kcal/mol) unfavorable values (Supporting Information Figure and Table ). The ΔE(release) energetics of codoped SACs vary significantly depending on the nature of dopants near the metal but are most sensitive to the metal identities. We observed the strongest penalty for releasing methanol for cases with only codopants in the first coordination sphere, whereas the interaction is weakened when SACs are also codoped in their second coordination sphere (i.e., 4 N in the first coordination sphere and 2 other dopants in the second coordination sphere, Supporting Information Table ). The ΔE(release) values of Mn and Fe codoped SACs span a wide range (~ 10-90 kcal/mol), with strong oxidation and spin state dependence. In particular, we find ΔE(release) is more unfavorable for the higher oxidation state LS/IS Fe(III) and LS Mn(III) SACs, consistent with our previous observation on molecular catalysts , but the same trend is not observed for IS Mn(III) SACs (Supporting Information Figure ). On the other hand, the distributions of ΔE(release) energetics of Co and Ru codoped SACs are much narrower, ranging from 10 to 40 kcal/mol. Perhaps due to this reduced variation, we also do not observe any oxidation-and spin-state-dependent trends for Co and Ru codoped SACs (Supporting Information Figure ). In terms of optimizing SACs for release, Ru codoped SACs with more thermoneutral ΔE(release) values show promise as candidate catalysts for methane-tomethanol. Overall, both Fe and Ru SACs appear to offer the best trade-offs for all reaction steps, whereas Co or Mn catalysts destabilize oxo or HAT intermediates, respectively.