We first evaluate the influence of spin state on the energetics of propane to isopropanol conversion by Fe and Ru catalysts. We compare the DE(oxo), DE(HAT), and DE(release) reaction energies of catalysts comprising identical ligands and spin states and that differ only by metal identity. In all three spin states, we find that the metal-oxo formation is generally favorable for both Fe and Ru catalysts (Figure and Supporting Information Figures and). Notably, Ru catalysts exhibit more favorable metal-oxo formation energies than Fe catalysts for all spin states.