Table 1.

DFT Spin-State Energies (kcal/mol) of the Native Reduced SOR^a–c

	method
spin state	PBE	$\text{PBE}+U$	B3LYP	PBE0	B97-3	BHH
low $(S=0)$	23.52	58.65	38.67	50.43	43.26	62.56
intermediate $(S=1)$	15.68	34.81	21.40	31.47	27.72	34.81

^aPlane-wave calculations used the PBE XC functional and its self-consistent Hubbard $U$ correction ($U=6.4\text{eV}$), denoted by $\text{PBE}+U$.

^bHybrid-DFT evaluations used the 6–31G* basis set and the indicated hybrid functionals.

^cEnergies were measured with respect to the high-spin ($S=2$) state.