In this work, we employ a VHTS approach to explore 2,048 transition metal (i.e., Mn, Fe, Co, and Ru) SACs codoped with various elements (i.e., N, O, P, and S) for the challenging conversion of methane to methanol. Initially, we investigate the global trends in spin state ordering and catalytic reaction energetics of the whole methane-to-methanol reaction cycle. Next, we focus on relationships between metal or codopant identity and reaction energetics, considering period dependence and coordination effects through the comparison of 3d and 4d codoped SACs (e.g., Fe and Ru). In particular, best-trade-off catalyst candidates are identified along the ΔE(oxo) and ΔE(HAT) reaction energetics Pareto frontier. Finally, comprehensive characterization of the complete kinetic reaction coordinate validates the best-performing codoped SACs.