Theoretical Analysis of the Effect Provoked by Bromine-Addition on the Thermolysis and Chemiexcitation of a Model Dioxetanone

Table 2

Adiabatic S₀-T₁ energy gaps (E(S₀-T₁), in kcal mol⁻¹) and vertical ionization energies (IE, in kcal mol⁻¹) and electron affinity (EA, in kcal mol⁻¹) for the T₁ state of species Va–d, obtained at the CAM-B3LYP/BS-2//CAM-B3LYP/BS-1 level of theory.

	Va	Vb	Vc	Vd
E(S0-T1)	25.3	26.0	21.8	24.4
IE	190.5	191.1	188.9	187.2
EA	−59.1	−67.9	−63.9	−62.2