. 2022 Feb 11;126(8):1378–1385. doi: 10.1021/acs.jpca.1c10492

Table 3. Vertical S₀–S₁ and S₀–T₁ Excitation Energies (in eV) of the Studied Chromophores Based on eDFT Calculations.

	PBE			B3LYP			PBE0			HF			DLPNO–STEOM–CCSD
	S₁	T₁	ΔE_ST	S₁	T₁	ΔE_ST	S₁	T₁	ΔE_ST	S₁	T₁	ΔE_ST	S₁	T₁	ΔE_ST
M18	2.05	2.03	0.02	2.02	2.06	–0.04	1.99	2.22	–0.23	0.53	1.51	–0.97	1.83	2.05	–0.22
M19	2.57	2.53	0.04	2.59	2.60	–0.01	2.58	2.62	–0.03	3.26	2.23	1.03	2.31	2.64	–0.33
M20	2.54	2.53	0.01	2.56	2.53	0.03	2.55	2.53	0.02	3.02	2.09	0.93	2.28	2.53	–0.25
M21	2.76	2.75	0.01	2.79	2.88	–0.08	2.79	2.93	–0.13	1.48	2.15	–0.67	2.47	2.75	–0.28
azine	1.06	1.07	–0.01	0.96	1.07	–0.11	0.89	1.06	–0.17	0.78	1.74	–0.95	0.61	1.04	–0.43
azine-4N	1.91	1.89	0.03	1.94	2.00	–0.07	1.92	2.04	–0.11	1.32	2.52	–1.20	1.92	2.11	–0.19
azine-7N	2.52	2.54	–0.02	2.59	2.75	–0.15	2.59	2.82	–0.22	1.43	3.75	–2.32	2.35	3.01	–0.66

Table 3. Vertical S0–S1 and S0–T1 Excitation Energies (in eV) of the Studied Chromophores Based on eDFT Calculations.