Fig. 3
From: Quadruple bonding between iron and boron in the BFe(CO)3− complex
The canonical Kohn-Sham valence molecular orbitals of BFe(CO)3−. The B–Fe nonbonding (11e), bonding (13a1, 10e, 14a1) and the corresponding antibonding molecular orbitals (17a1, 12e, 15a1) are plotted with isosurfaces = 0.05 au
