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Author(s):   Sun, H.; He, H.Q.; Hong, B.; Chang, Y.F.; An, Z.; Wang, R.S.
Title:   Theoretical study of the mechanism of CH2CO+CNreaction
Journal:   Int. J. Quant. Chem.
Volume:   106
Page(s):   894 - 905
Year:   2006
Reference type:   Journal article
Squib:   2006SUN/HE894-905

Reaction:   CN + H2C=C=OC2H2 + CNO
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Pressure dependence:   None reported
Comments:   No reaction rate given. Ab initio study, with density functional theoretical (DFT) calculations. QCISD(T)/6-311++G(d,p) energies. CH2CO + CN -> C2H2 + CNO Ea = 63.7kcal/mol DrH = 29.13kcal/mol

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