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85034127516
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note
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2-Fluorotoluene and 2,3-difluorotoluene exhibit binding energies with benzene of 1.18 and 0.90 kcal/mol at HF/6-31G* level. Both complexes implicate an F-H interaction. These binding energies are in the range of the HF/6-31G* binding energies of fluorobenzene-benzene, which support our use of the latter complex as a model for the interaction in our system.
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20
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85034134926
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note
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At MP2/6-31G*, with and without BSSE, we observed the same trends in the binding energies as are shown in Table 1.
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