Figure 1. Top view (a) , side view (b) , and HOMO (c) of Li@C20H20
Table 1. Optimized bond distances (Å) at B3LYP, relative energies under MP2//B3LYP (ΔE, eV), and negative of vertical electron binding energies (−VEBE, eV) obtained with P3+ of MC20H20 species. B3LYP and MP2 results obtained under M:ATZ, C:ATZ, H:ATZ basis set. P3+ values are from M:TZ, C:TZ, H:DATZ set.