A localized orbital analysis of the thermochemical errors in hybrid density functional theory: Achieving chemical accuracy via a simple empirical correction scheme

Journal of Chemical Physics

Volumn 125, Issue 12, 2006, Pages

  Friesner, Richard A ^a   Knoll, Eric H ^a   Cao, Yixiang ^b  

^a Och Spine at New York Presbyterian Hospitals   (United States)

^b SCHRÖDINGER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIZATION ENERGY; DENSITY FUNCTIONAL THEORY (DFT); ELECTRON CORRELATION; THERMOCHEMICAL PROPERTIES;

ATOMIZATION; ERROR ANALYSIS; PROBABILITY DENSITY FUNCTION; REGRESSION ANALYSIS; THERMODYNAMIC PROPERTIES; WAVE EQUATIONS;

PHYSICAL CHEMISTRY;

FLUORINE; HYDROGEN;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; THERMODYNAMICS;

FLUORINE; HYDROGEN; MODELS, CHEMICAL; MOLECULAR STRUCTURE; THERMODYNAMICS;

EID: 33749253093     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2263795     Document Type: Article

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