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Density functional computational thermochemistry: solving the discrepancy between MO and DFT calculations on the enthalpy of formation of sulfine, CH2=S=O

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

  2. Author Address

    Univ Republica, Fac Quim, DEQUIFIM, CCPG, CC 1157, Montevideo, Uruguay Univ Republica, Fac Quim, DEQUIFIM, CCPG, Montevideo, Uruguay NCI, SAIC, Adv Biomed Comp Ctr, Frederick, MD 21702 USA Ventura ON Univ Republica, Fac Quim, DEQUIFIM, CCPG, CC 1157, Montevideo, Uruguay
    1. Year: 2002
  2. Journal: Chemical Physics Letters
    1. 355
    2. 3-4
    3. Pages: 207-213
  4. Type of Article: Article
  1. Abstract:

    The enthalpy of formation of sulfine is computed at the density functional (DFT) level to solve the discrepancy between previously recommended theoretical values. In agreement with the most recent CBS-QB3 calculations. which predict a value of -30 +/- 6 kJ/mol. DFT calculations on isodesmic reactions predict a value of -38 +/- 10 kJ/mol. Previous estimations of - 9 +/- 14 kJ/mol (at the MO level) and -52 +/- 10 kJ/mol (at the DFT level) are discussed and shown to be artifacts of the methods of calculation employed. (C) 2002 Published by Elsevier Science B.V.

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