Fig. 6: The shapes of deformation densities (Δρ) for EDA-NOCV analysis of 3.

Both the related molecular orbitals and corresponding α and β spin orbitals are shown. The isovalues of the surfaces are 0.001 for Δρ_orb(1)–(4), 0.0003 for Δρ_orb(5) and 0.0002 for Δρ_orb(6). The direction of charge flow is from red to blue.