As detailed in prior work, we curated the SCO-95 data set of 95 octahedral, mononuclear Fe(II) spin crossover (SCO) complexes from the Cambridge Structural Database. 121 Previously, we both curated experimental transition temperatures (T1/2 values) along with DFT-predicted values, which corresponds to the temperature at which SCO is observed for these complexes (Figure ). For the predictions, we used DFT with 28 density functional approximations (DFAs) across the various rungs of "Jacob's ladder" 122 along with free energy corrections obtained at a single temperature (T = 300 K) and functional, i.e., modified B3LYP (modB3LYP) with Hartree-Fock (HF) exchange (aHF) of 0.10. In the present work, we report the previously computed T1/2 values for the three best-performing functionals from the original 28 DFA set, modB3LYP (aHF = 0.10), M06-L, and TPSSh. Of the 95 complexes in our data set, experimental transition temperatures were reported for 76 complexes, while the remaining 19 complexes exhibit a twostep SCO behavior or a single-step SCO without an experimentally reported T1/2 value (Figure ).