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Author(s):   Saeys, M.; Reyniers, M.F.; Marin, G.B.; Van Speybroeck, V.; Waroquier, M.
Title:   Ab initio calculations for hydrocarbons: enthalpy of formation, transition state geometry, and activation energy for radical reactions
Journal:   J. Phys. Chem. A
Volume:   107
Page(s):   9147 - 9159
Year:   2003
Reference type:   Journal article
Squib:   2003SAE/REY9147-9159

Reaction:   CH2=C=CH2 + ·CH2CH=CH2
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   No rate constants reported. Calculated barriers for many important hydrocarbon using ab initio and DFT methods including CBS-QB3, B3LYP/6-311G(d,p), and MP21K/6-31G(d).

CH2=C=CH2 + H -> CH2=CH-CH2* Ea = 19 kJ/mol CBS-QB3

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