The relative energies of cyclopropanone, cyclopropanedione, and cyclopropanetrione. Hartree-Fock, density-functional, G2, and CBS calculations

Journal of Molecular Structure: THEOCHEM

Volumn 668, Issue 2-3, 2004, Pages 171-178

  Corkran, Greg ^a   Ball, David W ^b  

^a Gilmour Academy   (United States)

^b CLEVELAND STATE UNIVERSITY   (United States)

Author keywords

Complete basis set methods; Cyclopropanedione; Cyclopropanetrione; Cyclopropanone; Density functional theory methods; G2 method; Hartree Fock calculations

Indexed keywords

CYCLOPROPANEDIONE; CYCLOPROPANETRIONE; CYCLOPROPANONE; HETEROCYCLIC COMPOUND; KETONE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; DENSITY; ENERGY TRANSFER; ENTHALPY; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; THERMODYNAMICS;

EID: 10744224909     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.10.026     Document Type: Article

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