There are similar complexes for which DFA-predicted T1/2 values are considerably smaller than experimental T1/2 values, i.e., by 100 K or more (Supporting Information Table ). For another hexakis monodentate complex (refcode: YAGYUB 157 ), all three functionals predict T1/2 values of 80 K or less while the experimentally reported T1/2 is 205 K (Supporting Information Table and Figure ). In this case, there are intermolecular N•••H-C and I•••H-C HB interactions reported in the experimental manuscript of this complex, where it is suggested that these interactions are weaker at the low T of crystallization (90 K) but become stronger at room temperature 157 , an interaction we cannot capture in modeling of isolated complexes. We also note intermolecular interactions reported for other complexes with refcodes SACTOG 58 (HBs between imidazoles) and YAZJIT 193 (N-H•••p interactions between the TMC cation and its counter anions)