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Author(s):   Pei, K.M.; Li, H.Y.
Title:   Direct ab initio dynamics studies of hydrogen abstraction reaction: Cl + CH3CN -> HCl + CH2CN
Journal:   J. Mol. Struct. (Theochem)
Volume:   677
Page(s):   67 - 71
Year:   2004
Reference type:   Journal article
Squib:   2004PEI/LI67-71

Reaction:   CH3CN + ClCH2CN + HCl
Reaction order:   2
Temperature:   298 K
Rate expression:   2.44x10-15 [cm3/molecule s]
Category:  Theory
Data type:   Transition state theory
Comments:   PES of the reaction was studied using the QCISD(T)/6-311+G(d,p)//MP2/6-311D(d,p) method. Rate constants were calculated using transition state theory with zero-curvature tunneling correction for temperatures 200 - 2000 K. Arrhenius fit to the calculated k(T) dependence is not reported.

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