Benchmark Ab initio calculations of the barrier height and transition-state geometry for hydrogen abstraction from a phenolic antioxidant by a peroxy radical and its use to assess the performance of density functionals

Journal of Physical Chemistry Letters

Volumn 3, Issue 19, 2012, Pages 2834-2839

  Tishchenko, Oksana ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ABSTRACTION REACTIONS; ACTIVE SPACES; BARRIER HEIGHTS; BENCHMARK CALCULATIONS; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; DENSITY FUNCTIONALS; FUNCTIONALS; GEOMETRY OPTIMIZATION; HYDROGEN ABSTRACTION; HYDROGEN ATOM ABSTRACTION; MULTI REFERENCE; ONE-ELECTRON BASIS; PEROXY RADICALS; PEROXYL RADICAL; PERTURBATION THEORY; PHENOLIC ANTIOXIDANT; SADDLE POINT; TRANSITION-STATE;

ABSTRACTING; BENCHMARKING; GEOMETRY; HYDROGEN; PHENOLS;

DENSITY FUNCTIONAL THEORY;

EID: 84867165203     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz3011817     Document Type: Article

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