The Performance of the Handy/Cohen Functionals, OLYP and O3LYP, for the Computation of Hydrocarbon Pericyclic Reaction Activation Barriers

Journal of Physical Chemistry A

Volumn 108, Issue 15, 2004, Pages 2959-2965

  Guner, Vildan A ^a   Khuong, Kelli S ^a   Houk, K N ^a   Chuma, Anthony ^b   Pulay, Peter ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF ARKANSAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION BARRIERS; ELECTRON AFFINITIES; IONIZATION ENERGY; REACTION ENERGY;

ACTIVATION ENERGY; ATOMIZATION; CORRELATION METHODS; ENTHALPY; IONIZATION; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; PROTONS; THERMODYNAMICS;

MOLECULAR DYNAMICS;

EID: 2342584845     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0369286     Document Type: Article

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