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Home ©NIST, 2013 Accessibility information |
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 + H· → 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.
View full bibliographic record.
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 |