Fig. 4: The Kahn–Sham molecular orbital correlation diagram for La3B18– (D3h, 1A1).
It shows the interactions between the 5d orbitals of the three La atoms and the group orbitals of the B18 moiety.
Fig. 4: The Kahn–Sham molecular orbital correlation diagram for La3B18– (D3h, 1A1). | Nature Communications
