Table 3. Excess Dipole Moment, Determined through eq 2 and Listed in Debye for the Compounds of Scheme 2^a.

	State	CC2	B3LYP	PBE0	M06	BMK	SOGGA11-X	M06-2X	M06-HF	CAM-B3LYP	M11	ωB97X-D
16	A (π → π*)	8.25	8.35	7.91	6.88	6.61	6.32	5.81	4.16	5.25	4.21	4.77
17	A (π → π*)	21.81	19.94	19.93	19.35	18.93	18.22	17.28	11.39	16.07	12.56	14.11
18	A (π → π*)	0.64	3.35	3.25	2.24	0.83	2.01	0.77	0.68	1.81	0.71	0.66
19	A″ (π → π*)	0.24	0.14	0.14	0.10	0.14	0.12	0.15	0.15	0.12	0.16	0.13
20	A′ (π → π*)	3.09	5.21	4.8	4.29	3.22	3.47	2.49	1.03	2.36	1.44	2.12
21	A (π → π*)	7.82	5.95	5.94	5.32	5.77	5.51	5.38	4.77	5.22	4.66	5.05
22	A (n → π*)	1.68	1.98	1.89	1.93	1.65	1.72	1.51	1.50	1.58	1.42	1.56
	B (π → π*)	1.42	3.52	3.62	3.61	3.95	3.74	3.88	3.96	3.83	3.89	3.78
23	A (π → π*)	5.50	4.62	4.41	3.96	4.02	3.70	3.80	3.04	3.43	3.05	3.21
24	A′ (π → π*)	0.74	0.06	0.05	0.11	0.10	0.07	0.17	0.37	0.12	0.24	0.16
25	A (π → π*)	8.48	4.74	4.83	4.62	4.99	4.92	5.10	5.32	4.88	4.80	4.65
26	A (π → π*)	5.20	9.45	8.41	7.56	5.82	5.85	4.82	2.51	4.23	2.83	3.48
27	A″ (π → π*)	2.25	1.38	0.63b	0.43b	1.63	1.34	1.73	1.77	1.59	1.49	1.52
28	A″ (π → π*)	9.46	9.33	9.18	8.83	8.44	8.32	7.82	5.65	7.80	6.82	7.48
29	A (π → π*)	3.13	3.55	3.35	3.25	2.87	2.92	2.69	1.95	2.70	2.30	2.58
30	A (π → π*)	7.17	10.59	9.74	9.03	7.81	7.68	6.55	4.44	6.25	5.11	5.59
31	A′ (π → π*)	2.16	1.94	1.81	1.62	1.42	1.40	1.34	1.17	1.26	1.08	1.22
	MSE		0.298	0.155	–0.256	–0.637	–0.690	–1.044	–2.070	–1.208	–1.898	–1.586
	MAE		1.515	1.437	1.452	1.122	1.310	1.350	2.374	1.629	2.196	1.867
	max(+)		4.250	3.206	2.356	2.533	2.322	2.465	2.538	2.412	2.466	2.362
	max(−)		–3.741	–3.652	–3.853	–3.484	–3.596	–4.530	–10.420	–5.746	–9.249	–7.699
	R2		0.847	0.878	0.892	0.940	0.929	0.951	0.913	0.939	0.923	0.938

^aValues in italics indicate that the norm of the total ES dipole is smaller than its GS counterpart. At the bottom of the Table, satistical data are given.

^bStrong state-mixing for both PBE0 and M06. These states were removed from the statistics.