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Author(s):   Louis, F.; Gonzalez, C.A.; Sawerysyn, J.P.
Title:   Direct combined ab initio/transition state theory study of the kinetics of the abstraction reactions of halogenated methanes with hydrogen atoms
Journal:   J. Phys. Chem. A
Volume:   108
Page(s):   10586 - 10593
Year:   2004
Reference type:   Journal article
Squib:   2004LOU/GON10586-10593

Reaction:   CH3Cl + ·CH3 + HCl
Reaction order:   2
Temperature:   700 - 2500 K
Rate expression:   1.17x10-11 [cm3/molecule s] (T/298 K)1.73 e-35877 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   CCSD(T)/6-311++G(3df,3pd)//UMP2/6-311++G(d,p) ab initio calculations of the PES and canonical TST calculations of the rate constant with Wigner correction for tunneling.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
700 1.08E-13
800 2.94E-13
900 6.56E-13
1000 1.27E-12
1100 2.22E-12
1200 3.58E-12
1300 5.42E-12
1400 7.81E-12
1500 1.08E-11
1600 1.45E-11
1700 1.88E-11
1800 2.39E-11
1900 2.98E-11
2000 3.65E-11
2100 4.40E-11
2200 5.24E-11
2300 6.16E-11
2400 7.17E-11
2500 8.27E-11