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Author(s):   Louis, F.; Gonzalez, C.A.; Huie, R.; Kurylo, M.J.
Title:   An ab Initio Study of the Kinetics of the Reactions of Halomethanes with the Hydroxyl Radical. 2. A Comparison between Theoretical and Experimental Values of the Kinetic Parameters for 12 Partially Halogenated Methanes
Journal:   J. Phys. Chem. A
Volume:   104
Page(s):   8773 - 8778
Year:   2000
Reference type:   Journal article
Squib:   2000LOU/GON8773-8778

Reaction:   CHCl3 + ·OH·CCl3 + H2O
Reaction order:   2
Temperature:   250 - 400 K
Rate expression:   9.0x10-13 [cm3/molecule s] e-2868 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   Geometry optimization and frequency calculations carried out at the MP2/6-311G2d,2p) level of theory. Single-point energy calculations carried out at the PMP4(SDTQ level with the 6-311G(3df,2p) basis set. Canonical transition-state theory with Wigner tunneling correction used to calculate rate constants over the temperature range.
Single-point energy calculations with the 6-311++G(3df,3pd) basis set led to A = 0.9 x 10-12 cm3s-1 and E/R = 10 K.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
250 2.26E-13
275 2.57E-13
300 2.85E-13
325 3.11E-13
350 3.36E-13
375 3.59E-13
400 3.80E-13