Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data

Journal of Chemical Physics

Volumn 122, Issue 11, 2005, Pages

  Krüger, Thomas ^a,b   Elstner, Marcus ^a,b   Schiffels, Peter ^a,b   Frauenheim, Thomas ^a  

^a UNIVERSITY OF PADERBORN   (Germany)

^b FRAUNHOFER INSTITUTE FOR MANUFACTURING TECHNOLOGY AND ADVANCED MATERIALS IFAM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; GEOMETRY PARAMETERS; TIGHT-BINDING APPROXIMATION; VIBRATIONAL FREQUENCIES;

APPROXIMATION THEORY; CARBON; CHEMICAL BONDS; DATA REDUCTION; FREQUENCIES; GEOMETRY; HYDROGEN; NITROGEN; OXYGEN; PROBABILITY DENSITY FUNCTION;

REACTION KINETICS;

EID: 18644365762     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1871913     Document Type: Article

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