for which DFA-predicted T1/2 values by M06-L and TPSSh are both smaller than experimental T1/2 (Supporting Information Table and Figure ). Steep SCO behavior observed in these complexes is attributed to the presence of intermolecular interactions 193 . Thus, overall, disagreement between DFA-predicted T1/2 values and experimentally reported T1/2 values could be attributed at least in part due to the lack of explicit solvent or crystal packing as well as the absence of noncovalent interactions 196 between the complex and its counterions in the DFT calculations that are present in the crystal structures. Another source of discrepancy would be hysteresis during SCO or two-step SCO behavior , both of which are not accounted for by the modelling protocol based on calculation of DFT properties on isolated complexes. Motivated by our observations that improved prediction of qualitative experimental SCO character could be obtained when taking an average of predictions from several DFAs, 121 we also evaluated average T1/2 values of different combinations of the three functionals but observed only modest improvements (Supporting Information Figures S36-S39, Table and).