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Performance of the RB3-LYP, RMP2 and UCCSD(T) procedures in calculating radical stabilization energies for NHX radicals

Wood, Geoffrey; Henry, David; Radom, Leo

Description

N-H bond dissociation energies (BDEs) and radical stabilization energies (RSEs) associated with the •NHCF3, •NHCHO, •NHCOCH3, and •NHCONH2 radical have been calculated at a number of theoretical levels. These include UHF, RHF, UB3-LYP, RB3-LYP, UM

CollectionsANU Research Publications
Date published: 2003
Type: Journal article
URI: http://hdl.handle.net/1885/88621
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp035945s

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