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(A) Potential energy curve and charge on H atom along H–F bond dissociation in HF. The total energy of a doublet H atom and a doublet F atom is set to zero. Full CI data (84) are used as reference. (B) Potential energy curve and charge on C atom along C–O bond dissociation in CO. The total energy of a triplet C atom and a triplet O atom is set to zero. MRCI+Q data (85) are used as reference. All energies and charges are in a.u.
