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Title: Theoretical Study on the Mechanism of the CH + CH3OH Reaction
Journal: J. Phys. Chem. A:
Volume: 106
Page(s): 3814 - 3818
Year: 2002
Reference type: Journal article
Squib: 2002ZHA/LIU3814-3818
Reaction:
CH3OH + ·CH → Products
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
No gas phase rate data are reported. The mechanism of the reaction was investigated theoretically potential energy surface (PES) calculation at the B3LYP/6-311G(d,p) and CCSD(T)/6-311+G(d,p) (single-point) levels. Energies ans structures are reported, but molecular properties such as frequencies are not reported. The mechanism is discussed.
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