Methane OH Transition State

Methane OH Transition State

Computed (UMP3/6-31G(d,p)) transition state for the H-atom transfer reaction CH4 + OH --> CH3 + H2O. The saddle point is indicated with a red dot. Calculations such as this are notoriously inaccurate, substantially overestimating barrier heights and underpredicting trends in barrier heights. The calculated barrier location, however, appears to be accurate.


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Last updated: 24 Mar 98 by nmd