Table 3. Frontier Molecular Orbital Energies (eV) and Compositions (%) of the Complex 1.

		contribution
α-MO	energy	Co1	Co2	Co3	Co4	SB1a	SB2a	L1b	L2b	N3_brg	N3_1	N3_2
L + 9	–2.1	7	0	7	0	40	40	3	3	0	0	0
L + 8	–2.12	11	4	11	4	33	33	2	2	0	0	0
L + 7	–3.2	0	0	0	0	0	0	49	49	0	0	0
L + 6	–3.21	0	0	0	0	0	0	49	49	0	0	0
L + 5	–3.99	1	0	1	0	0	0	49	49	0	0	0
L + 4	–3.99	0	0	0	0	0	0	49	49	0	0	0
L + 3	–4.12	29	0	29	0	6	6	5	5	0	10	10
L + 2	–4.13	29	0	29	0	6	6	4	4	0	10	10
L + 1	–4.17	32	0	32	0	17	17	0	0	0	0	0
LUMO	–4.18	32	0	32	0	17	17	0	0	0	0	0
SOMO1	–7.53	1	1	1	1	48	48	0	0	0	0	0
SOMO2	–7.56	1	1	1	1	48	48	0	0	0	0	0
SOMO3	–7.64	1	1	1	1	48	48	1	1	0	0	0
SOMO4	–7.71	3	0	3	0	1	1	0	0	0	46	46
SOMO5	–7.72	3	0	3	0	2	2	0	0	0	45	45
SOMO6	–7.85	1	1	1	1	46	46	1	1	0	1	1
HOMO	–8.25	0	11	0	11	8	8	1	1	68	0	0
H – 1	–8.37	4	1	4	1	2	2	2	2	27	28	28
H – 2	–8.38	5	0	5	0	2	2	3	3	0	40	40
H – 3	–8.39	2	3	2	3	6	6	2	2	55	11	11

^aSB1 and SB2: Reduced Schiff base ligands.

^bL1 and L2: Nitrobenzoate ligands.