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Author(s):   Hua, H.; Ruscic, B.; Wang, B.S.
Title:   Theoretical calculations on the reaction of ethylene with oxygen
Journal:   Chem. Phys.
Volume:   311
Page(s):   335 - 341
Year:   2005
Reference type:   Journal article
Squib:   2005HUA/RUS335-341

Reaction:   O2(X3Sigma_g-) + C2H4 → O(3P) + Oxirane
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   The triplet potential energy surface for the reaction of ethylene with molecular oxygen in the ground state has been calculated at the QCISD(T, full)/6-311++G(3df,2p)//MP2(full)/6-311G(d,p) level of theory.

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