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Author(s):   Ess, D.H.; Houk, K.N.
Title:   Activation energies of pericyclic reactions: Performance of DFT, MP2, and CBS-QB3 methods for the prediction of activation barriers and reaction energetics of 1,3-dipolar cycloadditions, and revised activation enthalpies for a standard set of hydrocarbon pericyclic reactions
Journal:   J. Phys. Chem. A
Volume:   109
Page(s):   9542 - 9553
Year:   2005
Reference type:   Journal article
Squib:   2005ESS/HOU9542-9553

Reaction:   C2H2 + HCNCH2 → cy-CH=NCH2CH=CH
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Reaction potential energy surface was studied using quantum chemistry. No rate constant values were calculated. Performance of several quantum chemical methods was evaluated for ea series of cycloaddition reactions.

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