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Cyanovinyl radical: an illustration of the poor performance of unrestricted perturbation theory and density functional theory procedures in calculating radical stabilization energies

Parkinson, Christopher; Mayer, R. John; Radom, Leo

Description

Stabilization energies for the 1-cyanovinyl radical (CH2=ĊCN) have been calculated using a variety of conventional ab initio (Møller-Plesset, quadratic configuration interaction and coupled-cluster) and density functional theory (B-LYP, B3-LYP) procedur

CollectionsANU Research Publications
Date published: 1999
Type: Journal article
URI: http://hdl.handle.net/1885/93812
Source: Theoretical Chemistry Accounts

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