An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene

Journal of Physical Chemistry A

Volumn 110, Issue 28, 2006, Pages 8942-8951

  Hemelsoet, Karen ^a,b   Moran, Damian ^b   Van Speybroeck, Veronique ^a   Waroquier, Michel ^a   Radom, Leo ^b  

^a GHENT UNIVERSITY   (Belgium)

^b UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; BENCHMARKING; BENZENE; COMPUTATIONAL GEOMETRY; ENTHALPY; PARAMETER ESTIMATION; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; SENSITIVITY ANALYSIS;

DENSITY FUNCTIONAL THEORY (DFT); G3-RAD COMPOSITE PROCEDURE; METHYL RADICAL; PREEXPONENTIAL FACTOR;

HYDROGEN INORGANIC COMPOUNDS;

BENZENE; DRUG DERIVATIVE; HYDROGEN; METHANE; METHYL RADICAL;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; KINETICS; THERMODYNAMICS;

BENZENE; COMPUTER SIMULATION; HYDROGEN; KINETICS; METHANE; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; THERMODYNAMICS;

EID: 33746907036     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp061823z     Document Type: Article

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