Figure
4. Correlation of experimental and calculated isomer shifts (left) and
quadrupole splitting parameters (right) for the density functionals
TPSSh (A, B), B3LYP (C, D) and PBE0 (E, F). The correlation is based on
the unfilled symbols; the filled symbols for complexes 9 and10 were excluded. Numerical values are provided in Table 3, fit
parameters in Table 4. Correlation plots including all 20 data points
and with the densities obtained by Pápai and Vankó21are shown in the SI (Figures S1, S2, Table S9).