Table 3. Calculated Kinetic Characteristics of the Reactions of IsoH with HO^• and HOO^• Radicals in the Gas Phase^a.

	Mechanisms		IFb (cm–1)	ΔG≠c (kcal/mol)	Kd	Γe (%)	koverall
HOO•	f-HAT	2OH	–2246.62	16.5	1.00 × 10–17	98	1.20 × 10–17
		11OH	–2325.5	20.0	1.10 × 10–19	1
		12OH	–2351.4	19.9	1.20 × 10–19	1
HO•	f-HAT	2OH	–2603.1	7.8	1.40 × 10–14	0	1.05 × 10–10
		11OH	–2456.73	9.0	4.30 × 10–14	0
		12OH	–2713.07	7.8	4.60 × 10–14	0
	RAF	C2	–369.3	5.9	1.30 × 10–11	12
		C3	–365.6	5.7	1.70 × 10–11	16
		C5	–424.7	6.5	4.10 × 10–12	4
		C6	–506.6	10.4	6.50 × 10–15	0
		C7	–306.6	5.7	1.60 × 10–11	15
		C8	–351.6	7.5	7.60 × 10–13	1
		C9	–445.8	11.6	7.40 × 10–16	0
		C10	–281.6	5.4	2.90 × 10–11	28
		C11	–249.7	5.5	2.50 × 10–11	24
		C12	–370.0	8.2	2.60 × 10–13	0
		C13	–494.6	11.6	7.40 × 10–16	0
		C14	–438.5	9.3	3.70 × 10–14	0

^aThe k values are in cm³ molecule^–1 s^–1.

^bImaginary frequency.

^cActivation free energy.

^dRate constant.

^eBranching ratio.