Table 1. Excess Dipole Moments Determined through eq 2 and Listed in Debye for the Compounds of Scheme 1^a.

	state	CC2	SVWN5	BLYP	BP86	OLYP	M06-L	M11-L	B3LYP	PBE0	M06	BMK	SOGGA11-X	M06-2X	M06-HF	CAM-B3LYP	M11	ωB97X-D
1	B2 (π → π*)	0.15	0.15	0.14	0.15	0.14	0.14	0.18	0.20	0.22	0.26	0.28	0.30	0.32	0.42	0.34	0.42	0.35
2	A′(π → π*)	3.24	3.80	3.60	3.59	3.59	3.43	3.12	2.98	2.88	2.80	2.75	2.70	2.72	2.56	2.59	2.44	2.46
	A″ (n → π*)	4.26	5.26	5.25	5.25	5.23	5.23	5.27	4.59	4.45	4.47	4.07	4.21	3.83	3.99	4.02	3.81	4.05
3	A (π → π*)	4.34	7.60	7.30	7.55	6.96	7.42	2.56b	4.84	4.64	7.14c	3.81	3.42	3.34	2.22	2.98	2.38	2.79
4	A (π → π*)	0.43	0.54	0.47	0.48	0.40	0.42	3.23b	0.44	0.42	0.37	0.47	0.35	0.47	0.47	0.42	0.43	0.40
	A (n → π*)	2.46	2.81	2.86	2.85	2.87	2.87	13.62b	2.67	2.63	2.73	2.44	2.58	2.33	2.47	2.45	2.33	2.47
5	A (n → π*)	4.84	5.65	5.63	5.65	5.64	5.74	5.89	5.12	4.98	4.99	4.27	4.50	3.80	2.88	4.20	3.54	4.21
	A (π → π*)	1.19c	1.18	1.17	1.14	1.15	1.16	0.78	1.16	1.15	1.06	1.22	1.08	1.26	1.21	1.15	1.19	1.13
6	A (π → π*)	2.79	1.58	1.73	1.71	1.79	2.04	2.23	2.17	2.26	2.36	2.45	2.59	2.69	3.06	2.36	2.48	2.27
7	A (π → π*)	1.78	2.12	2.02	2.10	2.03	2.13	1.68	1.79	1.79	1.57	1.47	1.59	1.62	1.42	1.61	1.63	1.62
8	A(π → π*)	3.88	5.02	5.04	4.97	4.97	5.09	4.50	4.69	4.58	4.29	4.31	4.12	3.86	3.18	3.94	3.52	3.87
9	A1 (π → π*)	12.59	9.45	9.37	9.39	9.33	9.19	9.96	10.60	10.57	10.72	9.74	10.10	9.32	11.23	9.32	10.52	9.48
	B1 (π → π*)	13.80	6.39	6.64	6.60	6.49	6.78	5.98	6.17	6.29	5.55	6.20	5.85	7.59	6.56	6.27	6.34	6.66
10	A (π → π*)	4.20	3.10	3.07	3.04	2.99	2.98	2.70	2.73	2.69	2.53	2.67	2.56	2.76	2.98	2.66	2.77	2.67
11d	B2 (π → π*)	1.31	1.26	1.24	1.26	1.25	1.33	1.42	1.30	1.31	1.29	1.32	1.32	1.30	1.31	1.30	1.36	1.32
12	A′ (π → π*)	1.01	1.24	1.19	1.21	1.20	1.20	1.27	1.17	1.17	0.95	1.10	1.09	1.02	0.89	1.05	0.96	1.05
13	A (n → π*)	4.15	7.91	7.90	7.94	8.01	7.80	7.73	5.38	3.40e	5.16	3.72	4.62	4.04	4.03	4.23	3.89	4.18
	A (π → π*)	5.00	5.90	5.78	5.78	5.83	7.73	4.44	3.83	1.89e	3.28	2.57	2.99	3.05	2.41	2.69	2.35	2.45
14	A (π → π*)	4.72	5.46	5.19	5.25	5.16	4.89	3.63	3.43	3.25	2.73	2.87	2.62	2.74	2.31	2.37	2.12	2.22
15	A′ (π → π*)	2.68	9.27	9.16	8.98	9.03	8.15	8.00	4.62	4.01	3.17	2.69	2.48	2.24	1.25	1.81	1.36	1.61

^aValues in italics indicate that the norm of the total ES dipole is smaller than its GS counterpart.

^bM11-L yields excited-states that have a different nature for those two molecules explaining the large discrepancies.

^cAverage value obtained from two nearly degenerated excited-states (see Table S-3 in the SI for details).

^dDipole moments determined from the center of mass for this charged compound.

^eWith PBE0, there is a strong mixing between the n → π* and π → π* like states that are nearly degenerate.