How well can hybrid density functional methods predict transition state geometries and barrier heights?

Journal of Physical Chemistry A

Volumn 105, Issue 13, 2001, Pages 2936-2941

  Lynch, Benjamin J ^a   Truhlar, Donald G ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BARRIER HEIGHTS; TRANSITION STATE GEOMETRY;

CHEMICAL REACTIONS; COMPUTATIONAL METHODS; ERROR ANALYSIS; OPTIMIZATION; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION;

REACTION KINETICS;

EID: 0035810443     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp004262z     Document Type: Article

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