The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules

Journal of Chemical Physics

Volumn 137, Issue 12, 2012, Pages

  Klüpfel, Simon ^a   Klüpfel, Peter ^a,b   Jónsson, Hannes ^a  

^a UNIVERSITY OF ICELAND   (Iceland)

^b CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; BINDING ENERGY; BINS; COMPLEXATION; ENERGY BARRIERS; LOCAL DENSITY APPROXIMATION; MOLECULES;

DENSITY FUNCTIONALS; ENERGY FUNCTIONALS; EQUILIBRIUM GEOMETRIES; MOLECULAR GEOMETRIES; NONLINEAR STRUCTURE; SELF-CONSISTENT CALCULATION; SELF-INTERACTION CORRECTIONS; SMALL MOLECULES;

ORBITAL CALCULATIONS;

ACETYLENE; AMMONIA; CARBON DIOXIDE; CARBON MONOXIDE; FLUORIDE; HYDROFLUORIC ACID; HYDROGEN; LITHIUM; LITHIUM DERIVATIVE; LITHIUM FLUORIDE; METHANE; NITROGEN; PHOSPHORUS; WATER;

ARTICLE; CHEMISTRY; QUANTUM THEORY;

ACETYLENE; AMMONIA; CARBON DIOXIDE; CARBON MONOXIDE; FLUORIDES; HYDROFLUORIC ACID; HYDROGEN; LITHIUM; LITHIUM COMPOUNDS; METHANE; NITROGEN; PHOSPHORUS; QUANTUM THEORY; WATER;

EID: 84867001728     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4752229     Document Type: Article

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