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Linear correlations between the (a) RPBE, (b) B3LYP, (c) COSMO-RPBE, (d) COSMO-B3LYP (in combination with the STO–TZP basis set) calculated electron density (ρ0) at the 57Fe nucleus and the corrected experimental isomer shift (δ4.2K). The fitting parameters are indicated for the B3LYP method; for all other applied DFT methods the results are shown in the SI.
