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Author(s):   Merle, J.K.; Hayes, C.J.; Zalyubovsky, S.J.; Glover, B.G.; Miller, T.A.; Hadad, C.M.
Title:   Theoretical determinations of the ambient conformational distribution and unimolecular decomposition of n-propylperoxy radical
Journal:   J. Phys. Chem. A
Volume:   109
Page(s):   3637 - 3646
Year:   2005
Reference type:   Journal article
Squib:   2005MER/HAY3637-3646

Reaction:   CH3CH2CH2OO· → CH2O + C2H2 + ·OH
Reaction order:   2
Temperature:   298 K
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   The conformational distribution and unimolecular decomposition pathways for the n-propylperoxy radical have been generated at the CBS-QB3, B3LYP/6-31+G** and mPW1K/6-31+G** levels of theory.

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