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

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


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

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp075837w


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