Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights

Journal of Physical Chemistry A

Volumn 108, Issue 13, 2004, Pages 2475-2486

  Dybala Defratyka, Agnieszka ^a   Paneth, Piotr ^a   Pu, Jingzhi ^b   Truhlar, Donald G ^b  

^a LODZ UNIVERSITY OF TECHNOLOGY   (Poland)

^b University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BARRIER HEIGHTS; CARBON CENTERS; HYDROGEN ATOM TRANSFER;

ATOMIC PHYSICS; BENCHMARKING; BINDING ENERGY; CARBON; CATALYSIS; COMPUTATIONAL GEOMETRY; ELECTRON TUNNELING; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; NATURAL FREQUENCIES; REACTION KINETICS;

CHEMICAL BONDS;

EID: 1842713156     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp037312j     Document Type: Article

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