Minimum energy crossing points (MECPs) were obtained for two of the Ru complexes with macrocyclic ligands at their metal-oxo intermediates, metal-oxo formation transition states, and isopropanol-bound intermediates. The MECPs were calculated between a degenerate open-shell singlet and triplet structure and were located using the MECP implementation in ORCA v5.0.1 117 at the same level of theory as that used to compute the full free energy landscapes.