Extension of the composite CBS-QB3 method to singlet diradical calculations

Chemical Physics Letters

Volumn 435, Issue 1-3, 2007, Pages 152-156

  Sirjean, Baptiste ^a   Fournet, René ^a   Glaude, Pierre Alexandre ^a   Ruiz López, Manuel F ^b  

^a UNIVERSITÉ DE LORRAINE   (France)

^b NANCY UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ENTHALPY; HYDROCARBONS; NITROGEN; OXYGEN;

HETEROATOMS; SINGLET DIRADICAL CALCULATIONS; SPIN-CONTAMINATION;

MOLECULAR DYNAMICS;

EID: 33846408295     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.12.055     Document Type: Article

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