The and structures of the ion, structure of the monomer and structure of the perpendicular dimer. Hydrogen atoms are depicted as small gray spheres, phosphorus atoms as large dark-gray, gold atoms as large black, and chlorine atoms as large white spheres.
The comparison of calculated energies for ion, obtained using the original Karlsruhe (def-X and def2-X) basis sets, with the values obtained in the same sets, augmented with two uncontracted (def-X-A and def2-X-A) and two contracted (def-X-B and def2-X-B) -type functions.
The values for ion, calculated in the selected Dunning type basis sets. Values given at the corresponds to the based on the total energies extrapolated to the basis set limit.
Comparison of the calculated, noncounterpoise-corrected and corrected values for dimer, obtained using original def2-X Karlsruhe and augmented def2-X-A bases (two additional uncontracted functions). The black circle roughly corresponds to the earlier 1997 work Refs. 7 and 11 (also with two uncontracted functions).
The effective core potential influence on the calculated for . The keywords “def” and “def2” refer to the older and newer generation of Karlsruhe basis sets, respectively.
The influence of the ECP and basis set choice on the calculated [Eq. (1)] and (pm) for the dimer. The BSSE correction has been taken into account.
Selected bond lengths (in pm) for the ion.
Calculated bond lengths for the monomer and its perpendicular dimer (in pm).
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