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Title: Features of the potential energy surface for the reaction of HO2 radical with acetone
Journal: Int. J. Quant. Chem.
Volume: 107
Page(s): 1344 - 1354
Year: 2007
Reference type: Journal article
Squib: 2007COU/CAN1344-1354
Reaction:
(CH3)2C(OH)OO → (CH3)2CO + HO2
Reaction order:
1
Temperature:
200
K
Rate expression:
8.69x10-1 [s-1]
Category: Theory
Data type:
Ab initio
Pressure dependence:
None reported
Comments:
Ab initio study, using quantum chemical computations.
CCSD(T)/6-311G(d,p) energies.
(CH3)2C(OH)OO -> HO2 + (CH3)2CO
Ea = 36.1kJ/mol
DrH = -39.4kJ/mol
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