Table 3.

Data for the TD-DFT excitations using PBE0/def2-TZVP(-f).

	Energy
State	eV	Solvent shift	f	| < I|μ|F>|2	Attributiona
Hexane
S1	2.45	0.14	1.7804	29.67	H → L (95)
S2	3.04	0.19	0.0002	0.004	H-1 → L (88)
Toluene
S1	2.42	0.18	1.7323	29.25	H → L (95)
S2	3.00	0.23	0.0003	0.004	H-1 → L (88)
CHCl3
S1	2.40	0.18	1.6547	28.19	H → L (95)
S2	2.98	0.23	0.0003	0.004	H-1 → L (88)
THF
S1	2.40	0.17	1.6347	27.83	H → L (95)
S2	2.99	0.22	0.0003	0.004	H-1 → L (88)
Acetone
S1	2.40	0.16	1.6038	27.29	H → L (95)
S2	2.99	0.21	0.0003	0.004	H-1 → L (89)
DMF
S1	2.38	0.18	1.5804	27.15	H → L (95)
S2	2.95	0.90	0.0037	0.0521	H-3 → L (94)
Acetonitrile
S1	2.40	0.16	1.5962	27.16	H → L (95)
S2	3.00	0.21	0.0003	0.004	H-1 → L (89)

^aTransitions with high percentage contributions are shown in parentheses.