2.

Computed (electronic) binding energies (pink, dotted line) obtained at the S12g-D3/TZ2P level and Xe–Xe distances (purple, solid line) of Xe2-encapsulated EF plotted against the number of atoms in the fullerenes. For reference, the optimized distance (S12g-D3/TZ2P) for the Xe–Xe van der Waals dimer is 4.445 Å.