Table 3. Vertical transition energy (ΔE₀₁, eV) and wavelength (λ₀₁, nm), as well as, oscillator strength (f₀₁), transition dipole moment (μ₀₁, D), ground state and excited state dipole moments (μ₀ and μvert1, D), dipole moment variation (Δμvert01, D), charge transferred upon excitation (q^CT, |e|), and charge transfer distance (d^CT, Å), calculated at the TDDFT/M06-2X/6-311G(d) level in acetonitrile.

Cpd	λ exp	ΔEexp	ΔE01	λ 01	f 01	μ 01	μ 0	μ vert 1	Δμvert01	q CT	d CT
DEAC450	444	2.793	3.125	397	1.39	10.81	6.76	14.99	8.25	0.584	2.940
13	457	2.713	2.935	422	1.70	12.36	6.38	12.41	6.70	0.540	2.581
14	472	2.627	2.874	431	1.87	13.09	7.52	14.89	8.09	0.568	2.967
15	467	2.655	2.902	427	1.84	12.94	8.05	14.97	7.59	0.566	2.789
16	472	2.627	2.941	422	1.55	11.78	12.92	22.51	10.53	0.581	3.775
17	457	2.713	3.012	412	2.23	13.99	14.39	21.28	7.18	0.551	2.714
19	458	2.707	3.004	413	2.57	15.02	11.22	17.10	6.35	0.544	2.433