. 2024 Jan 19;15(4):912–918. doi: 10.1021/acs.jpclett.3c03521

Table 1. Energies of the Vertical Transition from the Optimized S₀ and T₁ Structures of RB to the T_n States and Energy Differences between T_n and T₁, Calculated Using B3LYP/6-311+G*/LanL2DZ.

upper state	T_n–S₀ (eV)^a	T_n–T₁ (cm^–1)^a	T_n–T₁ (eV)^b^,^c	T_n–T₁ (cm^–1)^b
T₁	1.6253	–	–	–
T₂	2.5290	7289	0.919 (0.0202)	7412
T₃	2.8150	9596	1.326 (0.2522)	10695
T₄	3.0982	11880	1.412 (0.0009)	11388
T₅	3.1827	12561	1.4543 (0.0005)	11730
T₆	3.1994	12696	1.5643 (0.0001)	12617
T₇	3.2036	12730	1.5831 (0.019)	12769

From the optimized S₀ structure.

From the optimized T₁ structure.

Oscillator strength in parentheses.

Table 1. Energies of the Vertical Transition from the Optimized S0 and T1 Structures of RB to the Tn States and Energy Differences between Tn and T1, Calculated Using B3LYP/6-311+G*/LanL2DZ.