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Kohn–Sham frontier molecular orbitals of that represent the principal bonding components of the UPU unit in the anion component of 7, 7 −: Left, HOMO−6 (403a, −1.332 eV); Middle, HOMO−5 (404a, −0.997 eV); Right, HOMO−4 (405a, −0.983 eV). Hydrogen atoms are omitted for clarity.
