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Density functional and coupled-cluster calculations of isodesmic reactions involving fluorine oxides

  1. Author:
    Ventura, O. N.
    Cachau, R. E.
    Kieninger, M.

  2. Author Address

    Ventura ON Univ Republ, Fac Quim, MTC Lab CC 1157 Montevideo 11800 Uruguay Univ Republ, Fac Quim, MTC Lab Montevideo 11800 Uruguay NCI, Frederick Biomed Supercomp Ctr Frederick, MD 21702 USA
    1. Year: 1999
  2. Journal: Chemical Physics Letters
    1. 301
    2. 3-4
    3. Pages: 331-335
  4. Type of Article: Article
  1. Abstract:

    Some isodesmic reactions, involving the fluorine oxide radical FO, have been studied employing density functional theory (DFT) and coupled-cluster (CC) calculations with an extended, uncontracted basis set. It is shown that CCSD(T) calculations can give more accurate enthalpies of reaction than DFT in some of the non-isodesmic reactions. DFT, however, gives more accurate results than CCSD(T) for the isodesmic reactions considered. (C) 1999 Elsevier Science B.V. All rights reserved. [References: 30]

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