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Should Contemporary Density Functional Theory Methods Be Used to Study the Thermodynamics of Radical Reactions?

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Date

2007

Authors

Izgorodina, Ekaterina
Brittain, David
Hodgson, Jennifer
Krenske, Elizabeth
Lin, Ching-Yeh
Namazian, Mansoor
Coote, Michelle

Journal Title

Journal ISSN

Volume Title

Publisher

American Chemical Society

Abstract

The performance of a variety of DFT functionals (BLYP, PBE, B3LYP, B3P86, KMLYP, B1B95, MPWPW91, MPW1B95, BB1K, MPW1K, MPWB1K, and BMK), together with the ab initio methods RHF, RMP2, and G3(MP2)-RAD, and with ONIOM methods based on combinations of these

Description

Keywords

Keywords: Dissociation; Enthalpy; Free radical reactions; Mathematical models; Thermodynamics; Ab initio methods; Bond dissociation energies; Chlorine-transfer; Energetics; Density functional theory; free radical; halogenated hydrocarbon; hydrocarbon; algorithm; ar

Citation

URI

http://hdl.handle.net/1885/49793

Collections

ANU Research Publications

Source

Journal of Physical Chemistry A

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1021/jp075837w

Restricted until

2037-12-31

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01_Izgorodina_Should_Contemporary_Density_2007.pdf (467.36 KB)

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