Figure 7.

Highest energy occupied [S₂C₂Me₂]²⁻ (dithiolene) molecular orbitals. Sulfur atomic orbital combinations are labeled as either in-plane (ip) and out-of-plane (op) with respect to the plane of the page. Symmetry labels are listed with respect to C_2v ligand symmetry. Relative orbital energies: ${\mathbf{S}}_{\mathbf{op}}^{{\mathbf{a}}^{\prime }}=0.0{\mathrm{cm}}^{-1}$; ${\mathbf{S}}_{\mathbf{ip}}^{{\mathbf{a}}^{″}}=-4355.4{\mathrm{cm}}^{-1}$; ${\mathbf{S}}_{\mathbf{ip}}^{{\mathbf{a}}^{\prime }}=-7,662.2{\mathrm{cm}}^{-1}$; ${\mathbf{S}}_{\mathbf{op}}^{{\mathbf{a}}^{″}}=-11,130.4{\mathrm{cm}}^{-1}$.