In chemistry, a molecular orbital (MO) is a mathematical function describing the
wave-like ... They can be quantitatively calculated using the Hartree–Fock or self-
consistent field (SCF) methods. ... Linear combinations of atomic orbitals (LCAO)[
edit] .... The difference of the energies of the HOMO and LUMO is called the ...
Koopmans' theorem states that in closed-shell Hartree–Fock theory (HF), the first
ionization ... The LUMO energy shows little correlation with the electron affinity
with typical approximations. ... Generalizations of Koopmans' theorem ... of
these orbitals are 1a1 559.5, 2a1 36.7 1b2 19.5, 3a1 15.9 and 1b1 13.8 eV.
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