Table 1.

Computed excitation energies ΔE [eV] and oscillator strengths f for the Q, B, and N transitions of TPP

	TDHF	BP	LC-PBE0	Tuned LC-PBE0	PBE0[a]	CAM-B3LYP[a]	M05-2X[a]	Exp.[b]
Qx(1B3u)	1.63	2.02	1.91	2.16	2.21	2.11	2.22	1.86
f	0.00	0.03	0.01	0.02	0.04	0.02	0.02
ΔE	−0.23	0.16	0.05	0.30	0.35	−0.25	0.36
Qy(1B2u)	1.78	2.14	2.18	2.34	2.36	2.31	2.41	2.26
f	0.00	0.05	0.03	0.05	0.05	0.03	0.04
ΔE	−0.48	−0.12	−0.08	0.08	0.10	0.05	0.15
Bx(1B3u)	3.71	3.13	3.47	3.28	3.18	3.28	3.32	3.06
f	1.77	0.89	1.44	1.07	1.43	1.68	1.75
ΔE	0.65	0.07	0.41	0.22	0.12	0.22	0.26
By(1B2u)	3.77	3.09	3.54	3.39	3.33	3.33	3.36
f	2.07	1.05	1.74	1.52	1.73	1.92	1.94
ΔE	0.71	0.03	0.48	0.33	0.27	0.27	0.30
Nx(1B3u)	4.85	3.73[*]	4.34	3.82	3.67	4.08	4.13	∼3.5
f	0.63	0.18	0.55	0.64	0.39	0.45	0.39
ΔE	1.35	0.23	0.84	0.32	0.17	0.58	0.63
Ny(1B2u)	5.57	3.75[*]	4.80	3.93	3.78	4.43	4.48
f	0.07	0.17	0.02	0.09	0.05	0.05	0.04
ΔE	2.07	0.25	1.3	0.43	0.28	0.93	0.98

^[a]PCM/TDDFT calculations on PCM/PBE0/6-31G(d) TPP geometries.⁶³

^[b]TPP gas phase spectrum (position of band maximum).⁷¹ ΔE=E(calculated vertical transition)−E(experimental band maximum).

^[*]Assignment based on energy. See text for details.