Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties

Journal of Chemical Physics

Volumn 136, Issue 10, 2012, Pages

  Del Campo, Jorge M ^a   Gázquez, José L ^b   Trickey, S B ^c   Vela, Alberto ^d  

^a Universidad Nacional Autonoma de Mexico Facultad de Quimica   (Mexico)

^b DEPARTAMENTO DE QUÍMICA   (Mexico)

^c University of Florida ^*  (United States)

^d DEPARTAMENTO DE FÍSICA   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

BARRIER HEIGHTS; BOND DISTANCE; COULOMB REPULSION ENERGY; ENERGY FUNCTIONALS; EXCHANGE ENERGY; EXCHANGE-CORRELATION ENERGY FUNCTIONALS; GENERAL DESCRIPTION; GENERALIZED GRADIENT APPROXIMATIONS; HARMONIC FREQUENCY; HEATS OF FORMATION; HYDROGEN ATOMS; INTERACTING SYSTEM; MEAN ABSOLUTE ERROR; MOLECULAR PROPERTIES; NON HYDROGENS; PERDEW-BURKE-ERNZERHOF; PROTON AFFINITY; REPARAMETERIZATION; TEST SETS; TRANSFER REACTION;

BINDING ENERGY; IONIZATION POTENTIAL;

HYDROGEN;

EID: 84858967578     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3691197     Document Type: Article

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