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Reliable Theoretical Procedures for the Calculation of Electronic-Strucure Information in Hydrogen Abstraction Reactions

Coote, Michelle

Description

Geometries, barriers, and enthalpies have been calculated at a variety of levels of theory for a test set of seven H-atom abstraction reactions: CH 2X· + CH3Y -CH3X + CH 2Y· for (X,Y) = (H,H), (F,H), (Li,H), (Li,F), (CN,H), (OH,H), and (OH,CN). The obje

CollectionsANU Research Publications
Date published: 2004
Type: Journal article
URI: http://hdl.handle.net/1885/86401
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp049863v

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