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Accessibility information
Author(s):   Carvalho, E.FV.; Barauna, A.N.; Machado, F.BC.; Roberto, O.
Title:   Theoretical calculations of energetics, structures, and rate constants for the H+CH3OH hydrogen abstraction reactions
Journal:   Chem. Phys. Lett.
Volume:   463
Page(s):   33 - 37
Year:   2008
Reference type:   Journal article
Squib:   2008CAR/BAR33-37

Reaction:   CH3OH + → Products
Reaction order:   2
Temperature:   300 - 2000 K
Rate expression:   2.64x10-13 [cm3/molecule s] (T/298 K)3.26 e-15274 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   Rate constants and activation energies were calculated with the IVTST-0 method using CCSD(T)/cc-pVTZ geometries and frequencies. The analytical rate expression given in the database has been calculated at NIST from the rate constants reported by the authors. The analytical expression has a maximum deviation of 10% from the individual values reported in the paper.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 5.91E-16
400 6.97E-15
500 3.61E-14
600 1.21E-13
700 3.09E-13
800 6.62E-13
900 1.25E-12
1000 2.17E-12
1100 3.49E-12
1200 5.33E-12
1300 7.78E-12
1400 1.10E-11
1500 1.50E-11
1600 1.99E-11
1700 2.60E-11
1800 3.33E-11
1900 4.18E-11
2000 5.19E-11