Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics

Journal of Physical Chemistry A

Volumn 112, Issue 50, 2008, Pages 12868-12886

  Karton, Amir ^a   Tarnopolsky, Alex ^a   Lamère, Jean François ^a   Schatz, George C ^b   Martin, Jan M L ^b,c  

^a Department of Organic Chemistry ^*  (Ireland)

^b WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^c NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; APPROXIMATE METHODS; ATOM TRANSFERS; ATOMIZATION ENERGIES; BARRIER HEIGHTS; BENCHMARK DATUMS; CONFIDENCE INTERVALS; CUMULENE; DATA SETS; EXCELLENT PERFORMANCES; EXPERIMENTAL UNCERTAINTIES; EXPERIMENTAL VALUES; FUNCTIONALS; HYBRID FUNCTIONALS; HYDROGEN BONDINGS; HYDROGENTRANSFER REACTIONS; LATE TRANSITION METALS; NONDYNAMICAL CORRELATIONS; NONRELATIVISTIC; NUCLEOPHILIC SUBSTITUTIONS; OPPENHEIMER; OVERALL PERFORMANCES; PARAMETRIZATION; RECOMBINATION REACTIONS; REFERENCE DATUMS; SMALL MOLECULES; UNIMOLECULAR; WEAK INTERACTIONS;

ACETYLENE; ATOMIC PHYSICS; ATOMIZATION; BENCHMARKING; DENSITY FUNCTIONAL THEORY; EXPERIMENTS; HYDRAULICS; HYDROGEN; HYDROGEN BONDS; JETS; POLYMERS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; THERMOCHEMISTRY; THERMODYNAMICS; TRANSITION METALS;

FUNCTIONS;

EID: 58149147157     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp801805p     Document Type: Article

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