Extension of complete basis set model chemistries to molecules containing third row atoms Ga-Kr

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    Abstract

    The extension of all the CBS-n methods for the calculation of molecular energies of molecules containing the third row atoms Ga-Kr was proposed. The total mean absolute deviation for all the 40 test cases was found to be 1.15 kcal/mol and 1.12 kcal/mol for CBS-Q and CBS-QB3, as compared to 1.38 kcal/mol for the G2method, and 0.83 kcal/mol for the G3 method. They were also close to the CBS-Q and CBS-QB3 calculations for the first and econd row molecules, which have the MAD of 0.98 kcal/mol and 0.93 kcal/mol, respectively.
    Original languageEnglish
    Pages (from-to)6137-6143
    Number of pages7
    JournalJournal of Chemical Physics
    Volume118
    Issue number14
    Publication statusPublished - 2003

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