Geometry optimizations were carried out for all candidate SCO complexes using hybrid (i.e., B3LYP ) DFT in TeraChem 131 v1.9. All calculations were automated with molSimplify 125 and molSimplify automatic design 132 (mAD). We performed HF exchange resampling on all SCO complexes following the protocol in prior work 102 , in which we varied aHF from 0.00 to 0.30 in increments of 0.05 with the LDA/GGA exchange ratio fixed . At each exchange fraction above or below the 0.20 value in B3LYP, the optimized geometry and converged wavefunction from the adjacent exchange fraction (e.g., 0.25 from 0.20 and 0.10 from 0.15) were used as starting points for subsequent optimization. All optimizations were carried out using the LACVP* basis set, which corresponds to the LANL2DZ 133 effective core potential for Fe and heavier elements such as I or Br, and the 6-31G* 134 basis for all remaining elements.