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Author(s):   Bai, H.T.; Huang, X.R.; Yu, J.K.; Li, J.L.; Sun, C.C.
Title:   Theoretical study on the reaction of ethynyl radical with HO2 radical by density functional theory
Journal:   Chem. J. Chin. Univ.
Volume:   26
Page(s):   697 - 701
Year:   2005
Reference type:   Journal article
Squib:   2005BAI/HUA697-701

Reaction:   ·C2H + HO2CO + CO + H2
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Reaction potential energy surface was studied using CCSD(T)//6-311G** single point energies for the optimized geometries of reactants, products, and transition states computed at the UB3LYP//6-311G** level. Zero point energy contributions to the energy were computed at the UB3LYP//6-311G** level.

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