Figure 11.

⁵⁷Fe A_iso coupling constants of 1edt_flat-bas as calculated using various basis sets (see Supporting Information for detailed description) in conjunction with the B3LYP functional and TZVPP basis set on all other atoms not taking into account second order spin orbit coupling contributions. The red dashed lines indicate the experimentally obtained values from Table 1. Brown and blue bars identify TZVPP and Wachters basis sets, respectively. The white dashed lines in the blue bars indicate spin-orbit coupling corrections to the isotropic hyperfine coupling.