. 2023 Feb 20;13(9):6153–6159. doi: 10.1039/d3ra00458a

Calculated activation Gibbs free energies (ΔG^‡, kcal mol⁻¹), tunneling corrections (k), k_Eck, k_overall (M⁻¹ s⁻¹) and branching ratios (Γ, %) for the HOO˙ scavenging of the FMT in the gas phase.

Comp.	Mechanisms	Positions	ΔG^‡	κ	k _Eck	Γ
6-FMT	FHT	C5–H	21.0	457.6	1.20	0.0
	FHT	O24–H	17.2	3322.0	5.30 × 10³	100.0
	k _overall				5.30 × 10³
10-FMT	FHT	C5–H	16.2	24.1	1.99 × 10²	76.7
	FHT	O24–H	17.6	72.7	6.02 × 10¹	23.3
	k _overall				2.59 × 10²

Calculated activation Gibbs free energies (ΔG‡, kcal mol−1), tunneling corrections (k), kEck, koverall (M−1 s−1) and branching ratios (Γ, %) for the HOO˙ scavenging of the FMT in the gas phase.