. 2023 May 5;88(11):6716–6728. doi: 10.1021/acs.joc.3c00005

Table 2. Excitation Energies in eV (Nm) for Molecules 1a–d Calculated for Minimal Structures at the TDDFT CAM-B3LYP/def2-TZVP Level in Water with or without TDA^a.

	TDDFT	TDA	ΔSCF	TDDFT	TDA	TDDFT	TDA
Cy7	S₁	S₁	T₁	T₁	T₁	T₂	T₂
1a	2.380 (521)	2.580 (481)	1.150 (1078)	0.881 (1407)	1.231 (1007)	2.442 (508)	2.574 (482)
1b	2.240 (553)	2.589 (479)	1.348 (920)	1.067 (1162)	1.335 (929)	2.456 (505)	2.581 (480)
1c	2.146 (578)	2.527 (491)	1.208 (1026)	0.875 (1417)	1.228 (1010)	2.435 (509)	2.555 (485)
1d	2.211 (561)	2.350 (528)	1.337 (927)	1.055 (1175)	1.369 (906)	2.437 (509)	2.594 (478)

Triplet T₁ energy was estimated as the energy difference between singlet and first triplet states. ΔSCF refers to the difference between the energy of the ground states and the energy of the lowest state of triplet multiplicity.

Table 2. Excitation Energies in eV (Nm) for Molecules 1a–d Calculated for Minimal Structures at the TDDFT CAM-B3LYP/def2-TZVP Level in Water with or without TDAa.

Table 2. Excitation Energies in eV (Nm) for Molecules 1a–d Calculated for Minimal Structures at the TDDFT CAM-B3LYP/def2-TZVP Level in Water with or without TDA^a.