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  • 1
    Electronic Resource
    Electronic Resource
    On the Relative Stabilities of Singlet and Triplet Oxyallyl and Cyclopropanone: A Density Functional Study (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 3363-3367 
    Details
    ISSN: 1434-193X
    Keywords: Density-functional theory ; Oxyallyl ; Cyclopropanone ; ab initio Calculations ; Radicals ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Density functional calculations (B3LYP/6-31G*) have been carried out for cyclopropanone and the singlet and triplet electronic states of oxyallyl, as well as for several bicyclic systems that incorporate the cyclopropanone ring. The results of these calculations, when compared to those obtained with more sophisticated multi-determinant calculation.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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