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configuration of the H2O molecule is (1a1)2 (2a1)2 (1b2)2 (3a1)2 (1b1)2, where the symbols a1, b2 and b1 are orbital labels based on molecular symmetry. From Koopmans' theorem the energy of the 1b1 HOMO corresponds to the ionization energy to form the H2O+ ion in its ground state (1a1)2 (2a1)2

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