Closer examination reveals that for one complex (refcode: NIGXUY) 150 the observed low-T structure bond lengths at 100 K correspond to an intermediate-spin (IS) state as indicated by the difference between the low-T and high-T X-ray structure bond lengths, which is much smaller than expected between LS and HS states (a little over 0.02 Å vs a typical value of 0.20 Å), despite the lack of rigidifying elements such as multidentate ligands. The protocol used in data set curation assumes that the lowest-temperature structure from the CSD corresponds to the LS state. However, for this complex, the lowest-temperature structure has been obtained at 100 K and actually corresponds to the IS state, although our workflow protocol led us to assumed it was in the LS state. Nevertheless, magnetic susceptibility experiments confirm that the spin transition captured for this complex is from LS to HS. For the other complexes, the low-T structure LS state assignments were validated by magnetic and spectroscopic data (e.g., refcode QACKAJ 149 , described earlier). Finally, in one case (refcode: VIFNAC 151 ), the structure was obtained at an unusually high temperature (200 K), which likely contributes to its longer experimental low-T bond length than those obtained in the 0 K B3LYP geometry optimization.