Should contemporary density functional theory methods be used to study the thermodynamics of radical reactions?

Journal of Physical Chemistry A

Volumn 111, Issue 42, 2007, Pages 10754-10768

  Izgorodina, Ekaterina I ^a,b   Brittain, David R B ^a   Hodgson, Jennifer L ^a   Krenske, Elizabeth H ^a   Lin, Ching Yeh ^a   Namazian, Mansoor ^a   Coote, Michelle L ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

^b MONASH UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed 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; ARTICLE; CHEMICAL MODEL; CHEMISTRY; CYCLIZATION; QUANTUM THEORY; THERMODYNAMICS;

ALGORITHMS; CYCLIZATION; FREE RADICALS; HYDROCARBONS; HYDROCARBONS, CYCLIC; HYDROCARBONS, HALOGENATED; MODELS, CHEMICAL; QUANTUM THEORY; THERMODYNAMICS;

EID: 35748940326     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp075837w     Document Type: Article

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