Assessment of density functional methods for reaction energetics: Iridium-catalyzed water oxidation as case study

Journal of Computational Chemistry

Volumn 34, Issue 10, 2013, Pages 870-878

  Kazaryan, Andranik ^a   Baerends, Evert Jan ^a,b,c  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b Pohang University of Science and Technology (POSTECH)   (South Korea)

^c KING ABDULAZIZ UNIVERSITY   (Saudi Arabia)

Author keywords

basis set; benchmark; density functionals

Indexed keywords

BASIS SETS; BENCHMARK; BENCHMARK CALCULATIONS; DENSITY FUNCTIONAL THEORIES (DFT); DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL METHODS; DISPERSION CORRECTION; REACTION ENERGETICS;

ACTIVATION ENERGY; DENSITY FUNCTIONAL THEORY; IRIDIUM;

IRIDIUM COMPOUNDS;

IRIDIUM; ORGANOMETALLIC COMPOUND; WATER;

ARTICLE; CATALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; OXIDATION REDUCTION REACTION; QUANTUM THEORY;

CATALYSIS; IRIDIUM; MOLECULAR STRUCTURE; ORGANOMETALLIC COMPOUNDS; OXIDATION-REDUCTION; QUANTUM THEORY; WATER;

EID: 84875221201     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23212     Document Type: Article

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