Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions

Journal of Physical Chemistry A

Volumn 116, Issue 16, 2012, Pages 4211-4221

  Karton, Amir ^a   O'Reilly, Robert J ^a   Radom, Leo ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO PROCEDURES; BARRIER HEIGHTS; CATALYZED REACTIONS; DENSITY FUNCTIONAL THEORIES (DFT); EXCELLENT PERFORMANCE; MEAN ABSOLUTE DEVIATIONS; PROTON TRANSFER REACTIONS; TAUTOMERIZATIONS; UNCATALYZED REACTIONS; WATER MOLECULE;

CALCULATIONS; CATALYSIS; DENSITY FUNCTIONAL THEORY; MOLECULES; PROTONS; RATING;

BENCHMARKING;

PROTON; WATER;

ARTICLE; CATALYSIS; CHEMISTRY; QUANTUM THEORY;

CATALYSIS; PROTONS; QUANTUM THEORY; WATER;

EID: 84860305845     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp301499y     Document Type: Article

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