As can be seen from Fig. result, 40% and 60% of the spin-density are localized at P D1 in the electronic ground and first excited state, respectively. In addition to the energy diagrams, the dependence of the spin-density distribution on the angle θ is also demonstrated in Fig. . In case of the non-truncated complex, the same tilt ∆θ = -15 • leads to less strongly coupled electronic states, but changes their ordering. Therefore, the ground state localizes 86% of the spin density on the P D1 molecule, whereas the first excited state bears most of the spin density (86%) at His. A somewhat similar re-ordering of the electronic states can also be seen for both complexes with intermolecular distances shortened by ∆R = -0.1 Å. However, this does not considerably increase the coupling between the quasi-diabatic states and, hence, hardly influences the localized character of the resulting spin-density distributions.