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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:   6.94x10-13 [cm3/molecule s] (T/298 K)2.74 e-17203 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   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 1.09E-16
300 7.15E-16
400 8.82E-15
500 4.58E-14
600 1.50E-13
700 3.75E-13
800 7.83E-13
900 1.44E-12
1000 2.42E-12
1100 3.80E-12
1200 5.64E-12
1300 8.01E-12
1400 1.10E-11
1500 1.47E-11
1600 1.91E-11
1700 2.43E-11
1800 3.04E-11
1900 3.75E-11
2000 4.56E-11
2100 5.47E-11
2200 6.50E-11
2300 7.65E-11
2400 8.92E-11
2500 1.03E-10