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Title: Benchmark calculations of reaction energies, barrier heights, and transition-state geometries for hydrogen abstraction from methanol by a hydrogen atom
Journal: J. Phys. Chem. A
Volume: 109
Page(s): 773 - 778
Year: 2005
Reference type: Journal article
Squib: 2005PU/TRU773-778
Reaction:
CH3OH + H· → H2 + (·)CH2OH
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
The paper reports calculations of reaction energies, barrier heights, and transition-state geometries for the title reaction with several composite methods, including CBS, G2, G3S, G3X, G3SX, and multi-coefficient correlation methods (MCCMs). To evaluate the accuracy of cost-efficient methods that are potentially useful for dynamics studies of the title reaction, the results also include those from hybrid density functional theory methods and hybrid meta density functional theory methods that have recently been designed for chemical kinetics.
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