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Author(s):   Cao, D.B.; Ding, Y.H.; Li, Y.W.; Jiao, H.A.
Title:   Theoretical study on potential energy surface of the C2HF2O and C2F3O radicals
Journal:   J. Mol. Struct. (Theochem)
Volume:   674
Page(s):   177 - 183
Year:   2004
Reference type:   Journal article
Squib:   2004CAO/DIN177-183

Reaction:   CO + ·CHF2 → CF2CHO
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   The optimized structures and harmonic frequencies of the local minima, transition state structures and dissociated products are obtained at the B3LYP/6-311G(d,p) level. To confirm whether the obtained transition states connect the right isomers, the intrinsic reaction coordinate (IRC) calculations were performed at the (U)B3LYP/6-311G(d,p) level. The final relative energies are calculated at the (U)CCSD(T)/6-311G(d,p) level using the (U)B3LYP/ 6-311G(d,p) geometries with ZPVE corrections.

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