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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 + Cl → CH2CN + 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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