Assessment of performance of G3B3 and CBS-QB3 methods in calculation of bond dissociation energies

Chinese Journal of Chemistry

Volumn 23, Issue 2, 2005, Pages 194-199

  Qi, Xiu Juan ^a   Feng, Yong ^a   Liu, Lei ^a   Guo, Qing Xiang ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

Bond dissociation energy; CBS QB3; Composite ab initio method; Density functional theory; G3B3

Indexed keywords

ACCURACY; ARTICLE; CALCULATION; CHEMICAL BOND; DISSOCIATION; ENERGY; TECHNIQUE; THEORETICAL MODEL;

EID: 15244344833     PISSN: 1001604X     EISSN: None     Source Type: Journal    
DOI: 10.1002/cjoc.200590194     Document Type: Article

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24. 4 is 464 kJ/mol, but the B3P86/6-311 + +G(d,p) prediction is 423.5 kJ/mol which is underestimated by over 40 kJ/mol. In comparison, the G3B3 prediction is 461.7 kJ/mol and the CBS-QB3 prediction is 469.1 kJ/mol. Thus one must always be careful about using the cheap DFT methods in BDE calculations.