Endohedral complexes with the ten-electron species

The values of the endohedral potential at the cage center and the monopole-monopole radial polarizability that enter Eq.(40) can be 

HF/4-31G(host),DZP(guest) values [3], ionization potentials from Koopmans theorem. 

Guest Orbital Negative in vacuo orbital energy -e [eV] -Ae in endohedral complex [eV] 

As in complexes with the noble gases, the orbital energies of the ten-electron species undergo shifts upon encagement. In the absence of the dipolar term, the magnitude of the shift can be deduced from the effective Hartree-Fock Hamiltonian, Eq.(25), to be approximately equal to 

With the numerical values derived above, this yields 

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