The Importance of Tight f Basis Functions for Heavy p-Block Oxides and Halides: A Parallel With Tight d functions in the Second Row.

The effect of adding tight d functions to the aVTZ basis set is quite significant for ClO 4 – , as well-documented: 7 for instance, adding one d function to the aVTZ basis set increases the atomization energy of ClO 4 – (i.e., ΔTAE SCF ) by 20.29 kcal/mol.

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