Figure 8.

Predicted in-plane and out-of-plane contributions to the total Fe VDOS for Fe(TPP)(NO), [Fe(TPP)(NO)]⁺, and Fe(P)(NO), predicted on the basis of B3LYP calculations. The partial densities of states $D_{\perp }(\overline{\nu })$ perpendicular to the porphyrin plane and $D_{\left|\right|}(\overline{\nu })$ parallel to the porphyrin plane contribute to the total VDOS $D(\overline{\nu })$ Gaussian line shape functions $L(\overline{\nu }-{\overline{\nu }}_{\alpha })$ with 8 cm⁻¹ FWHM are used in Eqs. 7 and 6 to approximate the resolution of the experimental data.