. 2022 Jun 27;18(7):4186–4202. doi: 10.1021/acs.jctc.2c00144

Table 5. Vertical Excitation (E_vert), Adiabatic Excitation (E_ad), and Fluorescence Energies (E_fl) as well as Corresponding Stokes’ Shifts (λ) (eV) for ADMM-PBE0 and sTDA Kernels for the First Excited Singlet State for a Series of Fluorescent COFs.

	E_vert		E_ad		E_fl		λ
	ADMM	sTDA	ADMM	sTDA	ADMM	sTDA	ADMM	sTDA
05000N2	4.71	4.95	4.40	3.87	4.49	4.16	0.22	0.79
05001N2	3.77	3.44	2.60	2.14	2.97	2.56	0.80	0.88
15100N2	3.54	3.08	2.27	1.85	2.43	1.98	1.11	1.10
15101N2	3.10	2.67	2.04	1.46	2.18	1.68	0.92	0.98
20610N2	3.97	3.67	2.82	2.45	3.08	2.74	0.89	0.93
20611N2	3.21	3.10	2.47	1.96	2.65	2.25	0.56	0.85
MAE	0.31		0.42		0.40		0.17

Table 5. Vertical Excitation (Evert), Adiabatic Excitation (Ead), and Fluorescence Energies (Efl) as well as Corresponding Stokes’ Shifts (λ) (eV) for ADMM-PBE0 and sTDA Kernels for the First Excited Singlet State for a Series of Fluorescent COFs.