The differences between the initial screening NormalPNO/def2-SVP and higher level TightPNO/def2-TZVPP and def2-QZVPP values were minimal in most cases, with only a few changes in which species were flagged as mild cases. Two of the surviving structures from NiSOD have T1 values up to 0.022 at both of these higher levels of theory, but still have reasonable maximum T 2 amplitudes. Three structures from Mo-Cu CODH are flagged on both these diagnostics with their TightPNO/def2-TZVPP values, but the TightPNO/def2-QZVPP results match with the initial screening where they were comfortably below the thresholds. Even in the TightPNO/def2-TZVPP results, the T1 diagnostic values and largest T 2 amplitudes are still below the alternative thresholds of T1 < 0.05 and max. T 2 < 0.15, so we choose to leave the associated steps in the set. The diagnostics from all coupled cluster calculations are given in the Supporting Information.