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  • Computational Chemistry and Molecular Modeling  (1)
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    Electronic Resource
    Electronic Resource
    Modification of DEWAR-PI to include ring strain (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 589-597 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Previous work has shown that the heats of formation of unstrained conjugated molecules can be reproduced with surpring accuracy by a semiempirical SCF MO treatment (DEWAR-PI) based on the Pariser-Parr-Pople (PPP) π SCF MO approximation. The original version failed to allow for ring strain. This deficiency has now been remedied in a new version (DEWAR-PI2).
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370425
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