All job submissions were automated by the job manager in molSimplify with a 72-hour wall time per run cutoff and a maximum of five resubmissions for each job. If one intermediate optimization was not successful, the following downstream intermediate optimizations were not carried out. Converged structures were removed from the data set following established protocols if: 1) the expectation value of the S 2 operator, <S 2 >, deviated from its expected value of S(S+1) by > 1; 2) the Mulliken spin density on the metal and oxygen differed from the spin multiplicity by > 1 μB; or 3) the oxo moiety inserted into metal-coordinating bonds or deviated from the initial structure by a root-mean-square deviation (RMSD) > 0.6 Å. After all of these checks, the total number of converged and successful codoped SACs was 720 (Supporting Information Table ).