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Accessibility information
Author(s):   Li, Q.S.; Wang, C.Y.
Title:   Direct dynamic study on the hydrogen abstraction reaction CH3CN + OH -> CH2CN + H2O
Journal:   J. Comput. Chem.
Volume:   25
Page(s):   251 - 257
Year:   2004
Reference type:   Journal article
Squib:   2004LI/WAN251-257

Reaction:   CH3CN + ·OHCH2CN + H2O
Reaction order:   2
Temperature:   250 - 2500 K
Rate expression:   6.43x10-13 [cm3/molecule s] (T/298 K)2.49 e-18308 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   Canonical Variational Transition State Theory calculation from QCISD(T)/6-311+G(2df,2pd)//MP2/6-311G(d,p) ab initio calculations. Three-parameter fit was performed by abstracter.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
250 6.21E-17
300 4.25E-16
400 5.45E-15
500 2.86E-14
600 9.38E-14
700 2.33E-13
800 4.81E-13
900 8.76E-13
1000 1.46E-12
1100 2.25E-12
1200 3.31E-12
1300 4.65E-12
1400 6.32E-12
1500 8.33E-12
1600 1.07E-11
1700 1.35E-11
1800 1.68E-11
1900 2.05E-11
2000 2.46E-11
2100 2.93E-11
2200 3.45E-11
2300 4.03E-11
2400 4.66E-11
2500 5.35E-11