. 2021 Dec 28;61(2):950–967. doi: 10.1021/acs.inorgchem.1c03011

Table 2. Relative B3LYP and BLYP def2-SVP Energies (ΔE = E_S), ⟨S²⟩ Expectation Values, J Coupling of Spin States, and Relative CASSCF and NEVPT2 def2-SVP Energies of the Studied Species of [6]⁰ ^a.

	ΔE (kJ/mol)		S² (au)		J (kJ/mol)		ΔE (kJ/mol)
	B3LYP	BLYP	B3LYP	BLYP	B3LYP	BLYP	CASSCF	NEVPT2
¹³[6]⁰	101.1	119.4	42.029	42.017	^b	^b
¹¹[6]⁰	0.0	0.0	30.023	30.017			0.0	0.0
⁹[6]⁰	37.0	1.5	20.053	20.039	3.707	0.147	–0.3	–0.7
⁷[6]⁰	96.7	32.0	12.083	12.062	5.391	1.781	–0.6	–1.4
⁵[6]⁰	155.0	73.0	6.808	6.677	6.677	3.130	–0.8	–1.9
³[6]⁰	217.1	67.7	3.596	3.663	8.217	2.570	–0.9	–2.2
¹[6]⁰	–5.0	–11.7	4.956	4.846	–0.201	–0.466	–1.0	–2.4

Note that J coupling is given with respect to eqs. 2 and 3.

Not relevant.

Table 2. Relative B3LYP and BLYP def2-SVP Energies (ΔE = ES), ⟨S2⟩ Expectation Values, J Coupling of Spin States, and Relative CASSCF and NEVPT2 def2-SVP Energies of the Studied Species of [6]0 a.