Table 3.

Calculated ΔH (kcal/mol), activation Gibbs free energies (ΔG^≠, kcal/mol), tunnelling corrections (κ), k_Eck (M⁻¹ s⁻¹) and branching ratios (Γ, %) for the HOO^• + SFR reaction in the gas phase.

mechanism	positions	ΔH	ΔG≠	κ	kEck	Γ
FHT	O3′−H	2.3	11.6	39.6	8.43 × 105	23.0
	O4′−H	2.0	11.2	72.1	2.83 × 106	77.0
RAF	C2	7.1	17.1	1.5	2.83	0.0
	C8	8.6	17.7	1.5	9.03 × 10−1	0.0
koverall					3.67 × 106