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Comparison of G3 and G4 Theories for Radical Addition and Abstraction Reactions

Lin, Ching-Yeh; Hodgson, Jennifer; Namazian, Mansoor; Coote, Michelle

Description

A test set of 21 radical addition and 28 hydrogen abstraction reactions has been studied at the Wl, G4, G3X, G3X(MP2), and G3X(MP2)-RAD levels of theory with a view to establishing whether the recently introduced G4 theory offers improved performance over the G3 methods. All methods tested approximated the benchmark Wl values to within a mean absolute deviation (MAD) of 4 kJ mol -1 or less, although maximum absolute deviations for problematic reactions (such as radical addition to thiocarbonyl...[Show more]

CollectionsANU Research Publications
Date published: 2009
Type: Journal article
URI: http://hdl.handle.net/1885/55995
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp900649j

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