For the purpose of calculating overpotential, we grouped the chemical step 1 with the following step 2 to form the electrochemical step 𝑅𝑂 + + 𝐻 , + 𝑒 -⇌ 𝑅𝑂 + 𝐻. For each carbon in each of the molecules in the dataset that bound O2, we ran DFT geometry optimization calculations for every intermediate in the catalytic cycle. Rather than performing normal mode vibrational calculations for all of these molecules to calculate the free energy, we performed these calculations on a single representative molecular analogue. Using these free energy corrections, we applied the method used by Baran et. al. to compute the reaction free energy for each step in this catalytic cycle.