Best Estimate for the NHTBH38/04 Database ^a

Reactions		Best Estimate (kcal/mol)	Ref.
Heavy-atom transfer reactions
H + N2O → OH + N2	Vf^≠	18.14	1
	Vr^≠	83.22	1
H + FH → HF + H	Vf^≠	42.18	1
	Vr^≠	42.18	1
H + ClH → HCl + H	Vf^≠	18.00	2,3
	Vr^≠	18.00	2,3
H + FCH3 → HF + CH3	Vf^≠	30.38	1
	Vr^≠	57.02	1
H + F2 → HF + F	Vf^≠	2.27	1
	Vr^≠	106.18	1
CH3 + FCl → CH3 F + Cl	Vf^≠	7.43	1
	Vr^≠	60.17	1
Nucleophilic substitution reactions
F^- + CH3F → FCH3 + F^-	Vf^≠	-0.34	4
	Vr^≠	-0.34	4
F^-∙∙∙CH3F → FCH3 ∙∙∙ F^-	Vf^≠	13.38	4
	Vr^≠	13.38	4
Cl^- + CH3Cl → ClCH3 + Cl^-	Vf^≠	3.10	5
	Vr^≠	3.10	5
Cl^-∙∙∙CH3Cl → ClCH3∙∙∙Cl^-	Vf^≠	13.61	4
	Vr^≠	13.61	4
F^- + CH3Cl → FCH3 + Cl^-	Vf^≠	-12.54	4
	Vr^≠	20.11	4
F^-∙∙∙CH3Cl → FCH3∙∙∙Cl^-	Vf^≠	2.89	4
	Vr^≠	29.62	4
OH^- + CH3F → HOCH3 + F^-	Vf^≠	-2.78	1
	Vr^≠	17.33	1
OH^-∙∙∙CH3F → HOCH3∙∙∙F^-	Vf^≠	10.96	1
	Vr^≠	47.20	1
Unimolecular and association reactions
H + N2 → HN2	Vf^≠	14.69	1
	Vr^≠	10.72	1
H + CO → HCO	Vf^≠	3.17	1
	Vr^≠	22.68	1
H + C2H4 → CH3CH2	Vf^≠	1.72	6
	Vr^≠	41.75	1,6
CH3 + C2H4 → CH3CH2CH2	Vf^≠	6.85	1
	Vr^≠	32.97	1
HCN → HNC	Vf^≠	48.16	1
	Vr^≠	33.11	1

^a V_f^≠ denotes forward barrier height, and V_r^≠ denotes reverse barrier height.

            (1)        Zhao, Y.; González-García, N.; Truhlar, D. G. J. Phys. Chem. A 2004, submitted.

            (2)        Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 4811.

            (3)        Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2001, 105, 2936.

            (4)        Parthiban, S.; de Oliveira, G.; Martin, J. M. L. J. Phys. Chem. A 2001, 105, 895.

            (5)        Tucker, S. C.; Truhlar, D. G. J. Am. Chem. Soc. 1990, 112, 3338.

            (6)        Villa, J.; Corchado, J. C.; Gonzalez-Lafont, A.; Lluch, J. M.; Truhlar, D. G. J. Phys. Chem. A 1999, 103, 5061.