Table 2.

Calculated vertical excitation energies (eV) of TMBODIPY derivative (b) for the monomer and $\pi$-stacking dimer by SF-LC-TDBLYP, LC-TDBLYP (monomer) and TD$\omega$B97XD (dimer) with cc-pVTZ basis sets and CPCM solvent effect of acetonitrile.

Excited state	Exp.a		SF-LC-TDBLYP			LC-TDBLYP/TD$\omega$B97XD
	eV	nm	Main transitions	eV	nm	eV	nm	f
Monomer in acetonitrile
T${}_1$				1.26	987	1.42	875
S${}_1$	2.50	496	$\left\{\begin{array}{c}\text{H}\to \text{L}(0.97)\hfill \\ \text{H}-3\to \text{L}(-0.12)\hfill \end{array}\right)$	2.01	618	2.89	428	0.6557
S${}_2$			$\left\{\begin{array}{c}\text{H}-3\to \text{L}(-0.96)\hfill \\ \text{H}-6\to \text{L}(0.13)\hfill \end{array}\right)$	2.03	612	3.51	353	0.0048
$\mathit{\pi }$-Stacking dimer in acetonitrile
T${}_1$				1.60	775	1.44	859
${}^5$(TT)${}_1$	$\sim$3.1	$\sim$400				2.88	430
S${}_1$	2.50	496	$\left\{\begin{array}{c}\text{H}\to \text{L+1}(-0.68)\hfill \\ \text{H}-3\to \text{L}(0.66)\hfill \end{array}\right)$	2.26	548	2.76	449	0.1583
S${}_2$			$\left\{\begin{array}{c}\text{H}-7\to \text{L}(-0.50)\hfill \\ \text{H}-6\to \text{L}(0.45)\hfill \end{array}\right)$	3.30	376	2.96	419	0.8576
S${}_3$			$\begin{array}{c}\text{H,H}\to \text{L,L}(-0.97)\hfill \end{array}$	3.46	358	3.46	358	0.0154
S${}_4$			$\left\{\begin{array}{c}\text{H}-10\to \text{L}(0.74)\hfill \\ \text{H}-8\to \text{L}(0.42)\hfill \end{array}\right)$	3.62	342	3.47	357	0.1396

^aRef.¹².

Main transitions of SF-LC-TDBLYP excitations are also shown with the coefficients of the response functions in parentheses, in which the notations H and L indicate HOMO and LUMO. The oscillator strengths (f) of LC-TDBLYP (monomer) and TD$\omega$B97XD (dimer) are also listed.