TABLE 2.

Energies (in Hartree) of molecular orbitals in the diiodine molecule at the M06–L/def2–QZVPPD level of theory.

Orbital	Energy
LUMO +2	0.010 97
LUMO +1	0.007 90
LUMO	−0.146 33
HOMO	−0.225 70
HOMO -1	−0.225 70
HOMO -2	−0.285 21