Table 1.

Comparison of experimental, calculated, and literature parameter values. Literature computational values are given in italics.

	Prodan			C153
parameter	exp.	calc.	lit.	exp.	calc.	lit.
νvac [cm−1]	26 860±200	31 759[a]		23 505±200	29 344[a]
Δνvac [cm−1]	1190±15			440±10
α(S0) [Å3]	27±3	29.8[b]	27.5[9]	27±3	29.9[b] 30.7[c]	29.7[9]
Δα [Å3]	46.8±4.7	36.4[a] (vacuum) 40.2[a] (Toluene)		−6.6±0.7	5.0[a]	5.3±14[10] 4.4[11]
μvac (S0) [D]	5.8±0.6	6.13[a]	5.2[3a]	6.7±0.7	7.21[b] 7.27[c]	6.55[12] 6.97[11]
Δμvac [D]	12.8±0.6	4.2[a] (vacuum) 6.0[a] (Toluene)	4.4–5.0[3a] 8[13] 12.73[3b]	9.4±0.5	5.4[a]	4.9[14] 6.0–9.5[10, 15] 4.88[11] 7.9[16]
a0 [Å]	6.5±0.7	6.3[b]		4.7±0.5	4.9[b]	4.41[11] 4.6[17]
Δa [Å]	1.8			0.08
p	0.65			0.8

^[a] CAM-B3LYP/6-311++G(d,p)//B3LYP/6-311G(d,p).[8]

^[b] B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p).[8]

^[c] CAM-B3LYP/6-311++G(d,p)//CAM-B3LYP/6-311G++(d,p)[8] (see the Supporting Information).