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Author(s):   Martell, J.M.; Beaton, P.T.; Holmes, B.E.
Title:   Comparisons Between Density Functional Theory and Conventional ab Initio Methods for 1,2-Elimination of HF from 1,1,1-Trifluoroethane: Test Case Study for HF Elimination from Fluoroalkanes
Journal:   J. Phys. Chem. A
Volume:   106
Page(s):   8471 - 8478
Year:   2002
Reference type:   Journal article
Squib:   2002MAR/BEA8471-8478

Reaction:   CH3CF3CH2=CF2 + HF
Reaction order:   1
Temperature:   800 K
Rate expression:   2.09x10-5 [s-1]
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is high pressure limit
Comments:   Ab initio/RRKM calculation at B3PW91/6-31G(d,p) level. This method and basis set best reproduces experimental data and is recommended over calculations using a variety of DFT methods and MP2 with several basis sets as well as CBS-4, CBS-Q, and G2 methods.

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