The methyl radical then rebounds onto the metal-hydroxo species (3) to form a methanol-bound intermediate (4) which is followed by the release of methanol to regenerate the resting state structure (1) (Figure ). The reaction energy, DE(release) is given by: Δ𝐸(release) = 𝐸(𝟏) + 𝐸(CH " OH) -𝐸(𝟒) In the case of Cu, we instead assigned a resting oxidation state of +2 even in cases of user-reported oxidation states of +1 due to the unreactive nature of the Cu(I) d 10 ground state (Supporting Information Table ). For each metal, we selected the highest possible spin state that is accessible across all intermediates in the radical rebound cycle while ensuring that the spin state is conserved throughout the cycle (Supporting Information Table ). An a-radical transfer was selected for HAT in the generation of the metal-hydroxo species from the metal-oxo species. Given the widespread use of reaction-specific LFERs in catalysis, we investigate whether a diverse design space of MOF SBUs follow LFERs for the radical rebound mechanism of methane to methanol catalysis. First, we examine the overall and metal-specific trends in DE(oxo) reaction energies across all SBUs of the selected CoRE MOFs. The DE(oxo) values span a very wide range (ca. 190 kcal/mol) that are distributed by metal (Figure ). We find that DE(oxo) favorability is ordered by d-filling, with Mn MOFs forming the most stable metal-oxo intermediates (ca. -71 -15 kcal/mol) followed by Fe MOFs (ca. 5 -20 kcal/mol), Co MOFs (ca.