Prediction of bond dissociation energies and transition state barriers by a modified complete basis set model chemistry

Journal of Chemical Physics

Volumn 107, Issue 5, 1997, Pages 1513-1521

  Jungkamp, Tim P W ^a   Seinfeld, John H ^b  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b California Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIZATION; ATOMS; BOND STRENGTH (CHEMICAL); CALCULATIONS; ELECTRON TRANSITIONS; ELECTRONIC DENSITY OF STATES; MATHEMATICAL MODELS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

BOND DISSOCIATION; DENSITY FUNCTIONAL THEORY; GEOMETRY OPTIMIZATION; TRANSITION STATE BARRIERS;

CHEMICAL BONDS;

EID: 0031211919     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474504     Document Type: Article

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