Table 2.

a $E_{\max }^{\mathrm{CT}}$, $\mathrm{\Delta }{E}_{1∕2}^{\mathrm{CT}}$, and μ_CT of the CT absorption band derived from the three-state calculations when $\mathrm{\Delta }{E}_{\mathrm{LE}-{\mathrm{D}}^{+}{\mathrm{A}}^{-}}=1.1\mathrm{eV}$ (8871 cm⁻¹) and $t_{{\mathrm{D}}^{+}{\mathrm{A}}^{-}-G}=30{\mathrm{cm}}^{-1}$

$t_{{\mathrm{D}}^{+}{\mathrm{A}}^{-}-\mathrm{LE}}\left({\mathrm{cm}}^{-1}\right)$	$E_{\max }^{\mathrm{CT}}\left({\mathrm{cm}}^{-1}\right)$	$\mathrm{\Delta }{E}_{1∕2}^{\mathrm{CT}}\left({\mathrm{cm}}^{-1}\right)$	μCT (D)
a
0	7460	2478	0.15
30	7590	2646	0.19
300	8020	3265	0.56
b
$t_{{\mathrm{D}}^{+}{\mathrm{A}}^{-}-\mathrm{LE}}$ (cm−1)	${\lambda }_{{\mathrm{D}}^{+}{\mathrm{A}}^{-}}$ (cm−1)	$E_{{\mathrm{D}}^{+}{\mathrm{A}}^{-}}^0$ (cm−1)	$t_{{\mathrm{D}}^{+}{\mathrm{A}}^{-}-\mathrm{G}}$ (cm−1)
0	2768 (1871)	4692 (5429)	29
30	3156 (1924)	4434 (5476)	38
300	4806 (2185)	3214 (5646)	117
Input parameters	2352	5713	30

Here, the $E_{\max }^{\mathrm{CT}}$ and $\mathrm{\Delta }{E}_{1∕2}^{\mathrm{CT}}$ value are directly measured from the whole CT absorption band; the μ_CT value is obtained through integrating this whole band. b ${\lambda }_{{\mathrm{D}}^{+}{\mathrm{A}}^{-}}$, $E_{{\mathrm{D}}^{+}{\mathrm{A}}^{-}}^0$, and $t_{{\mathrm{D}}^{+}{\mathrm{A}}^{-}-\mathrm{G}}$ values obtained by using the Mulliken–Hush Equations 2 to 4 in the analysis of the whole CT absorption bands derived from the three-state calculations when $\mathrm{\Delta }{E}_{\mathrm{LE}-{\mathrm{D}}^{+}{\mathrm{A}}^{-}}=1.1\mathrm{eV}\left(8871{\mathrm{cm}}^{-1}\right)$ and $t_{{\mathrm{D}}^{+}{\mathrm{A}}^{-}-\mathrm{G}}=30{\mathrm{cm}}^{-1}$; the values in parentheses are obtained by a Gaussian fit (see Fig. 2b, and Supplementary Fig. 3) via Eq. (1) to the low-energy tails of the CT absorption bands derived from the three-state calculations. The “input parameters” row denotes the parameters used in our three-state calculations