Figure 2. Gas-phase cubane model of the FeOOH hydroxide with the HO-Fe-O moiety (black for Fe, red for O, grey for H). The insert on the right shows the atom-numbering scheme. The listed numbers with three and two decimal digits show the distances in Å (in black), and Mulliken spin density (in blue) on atoms, respectively. There are given the spin projectionSz used for calculation and obtained expectation value of spin-squared operator\(\mathbf{<}\mathbf{S}^{\mathbf{2}}\mathbf{>}\) for Kohn-Sham determinant. The same convention is applied for all figures below.