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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

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Date

1999

Authors

Parkinson, Christopher
Mayer, R. John
Radom, Leo

Journal Title

Journal ISSN

Volume Title

Publisher

Springer

Abstract

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

Description

Keywords

Keywords: Density functional theory; Radical stabilization energy; Spin contamination; Unrestricted perturbation theory

Citation

URI

http://hdl.handle.net/1885/93812

Collections

ANU Research Publications

Source

Theoretical Chemistry Accounts

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

Restricted until

2037-12-31

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01_Parkinson_Cyanovinyl_radical:_an_1999.pdf (81.75 KB)

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