Fig. 5. ANN model predicted (ANN, blue bars) and computed (data, gray bars) spin-state splittings, ΔEH–L, for the B3LYP functional (aHF = 0.20) in kcal mol–1. Complexes are labeled by equatorial and then axial ligands according to the numbering indicated in Fig. 1 and color-coded by direct ligand atom (green for chlorine, gray for carbon, blue for nitrogen, red for oxygen, and orange for sulfur). The error bars represent an estimated ±1 standard deviation credible interval from the mean prediction, and error bars that do not encompass the computed value are highlighted in red. Brown dashed lines indicate a ±5 kcal mol–1 range around zero ΔEH–L, corresponding to near-degenerate spin states.
