. 2023 May 2;3(5):1452–1463. doi: 10.1021/jacsau.3c00098

Table 2. Vertical (E_d,ve and E_a,ve, eV) and Adiabatic (E_d,0–0 and E_a,0–0, eV) Excitation Energies Are Summarized for the Donor and Acceptor Together with the Key Parameters of Dexter EnT, Including Root-Mean-Square Deviations during the Transitions of S₀-Min → T_PP1-Min for the Donor (−)-Riboflavin (RMSD_d, Å) and S₀-Min → T₁-Min for the Acceptor E-Isomer or Z-Isomer (RMSD_a, Å), the FC Term (FC, hartree^–1), the Electronic Coupling (|H₁₂|, cm^–1), and the Calculated Rates (k_EnT, s^–1).

acceptor	E_d,_ve	E_d,0–0	E_a,_ve	E_a,0–0	RMSD_d	RMSD_a	FC	\|H₁₂\|	k_EnT
E-isomer	2.93	2.24	2.92	2.56	0.06	0.14	26.0	11.2	1.8 × 10¹⁰
Z-isomer	2.93	2.24	3.67	2.64	0.06	0.88	2.4 × 10^–8	76.0	7.4 × 10²