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.