Fig. 5: Spin densities and natural orbitals with occupations close to 1.0, for four possible group states of [{IMesCo}2Bi5] at level PBE/def2-TZVP.
From: Isolation of a planar π-aromatic Bi5− ring in a cobalt-based inverse-sandwich-type complex
a, Spin densities (red/blue) and natural orbitals (green/yellow) for the two doublet ground states 2B and 2A (S = 1/2). b, Spin density (red/blue) and natural orbital (green/yellow) for the broken symmetry doublet state 2BS (S = 1/2), resulting from a linear combination (LC) of the 2B and 2A states. c, Spin density (red/blue) and natural orbitals (green/yellow) for the quartet ground state 4A (S = 3/2). Contours are drawn at 0.004 a.u. for the spin densities and at 0.04 a.u. for the natural orbitals. Energy differences (grey) are given with respect to the 2B state.
