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.
|Number of pages||7|
|Journal||Journal of Chemical Physics|
|Publication status||Published - 2003|