. 2023 Apr 8;14:1987. doi: 10.1038/s41467-023-37662-y

Table 4.

Internal conversion rates (k_IC, s⁻¹) between T₁ and T_n of 1–3 calculated by different methods (n = 2 for compound 1 and 2, n = 3 for compound 3). Geometries and frequencies are calculated at TD-ωB97XD/6-31G(d,p) level of theory, and energy differences are calculated at TD-ωB97X-D3/def2-TZVP(-f) level of theory

	S₀ geometry	S₁ geometry	T₁ geometry	T_n geometry	FCclasses^a
Compound 1
k_IC(T_n^a→T₁)	1.43*10¹²	3.93*10¹¹	1.08*10¹¹	5.39*10¹²	3.02*10¹⁰
k_IC(T₁→T_n^a)	2.57*10⁸	1.00*10⁵	2.28*10^-3	6.31*10¹⁰	2.02*10⁸
Compound 2
k_IC(T_n^a→T₁)	2.20*10¹⁰	1.83*10¹⁰	3.37*10⁹	1.02*10¹⁰	2.67*10¹¹
k_IC(T₁→T_n^a)	8.25*10⁴	2.49*10⁴	4.66*10^-5	1.07*10²	7.30*10⁸
Compound 3
k_IC(T_n^a→T₁)	2.61*10¹²	1.18*10¹²	3.48*10¹¹	2.37*10¹³	6.50*10¹⁰
k_IC(T₁→T_n^a)	1.28*10⁷	1.44*10⁴	9.85*10^-4	4.08*10¹¹	1.20*10⁸

^aThe rate calculations were performed with FCclasses3⁵⁸. Detailed information can be found in Supplementary Information.

Temperature was set to 300 K