Table 3. SOMO-1 and SOMO-2 Energy Gaps and α-HOMO–LUMO Energy Gaps Calculated at the B3LYP/6-311++G(d,p) Level of Theory in Their High-Spin States.

systems	SOMO-1 (au)	SOMO-2 (au)	LUMO (au)	SOMO–SOMO gap (eV)	HOMO–LUMO gap (eV)
IA	–0.20509	–0.19530	–0.11106	0.266	2.929
IB	–0.20402	–0.19356	–0.10895	0.285	2.302
IIA	–0.20470	–0.20353	–0.07766	0.032	3.425
IIB	–0.20490	–0.20309	–0.08241	0.049	3.284
IIIA	–0.20313	–0.20103	–0.12733	0.057	2.005
IIIB	–0.20330	–0.20015	–0.12711	0.086	1.988
IVA	–0.20273	–0.19464	–0.13031	0.220	1.751
IVB	–0.20486	–0.19971	–0.12280	0.140	2.092
VA	–0.20509	–0.20156	–0.13781	0.096	1.734
VB	–0.20260	–0.20002	–0.13441	0.070	1.785
VIA	–0.20174	–0.17267	–0.10864	0.791	1.742
VIB	–0.20211	–0.17205	–0.10047	0.818	1.948