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note
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Equilibrium bond lengths of Hi calculated by these methods using the same hydrogen basis set as in the calculations of the complexes are as follows: BLYP, KH-H) = 0.766 A; B3LYP, I-(H-H) = 0.760 A (c.f. MP2, r(H-H) = 0.752 A).
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39
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Known H-H distances obtained from neutron diffraction experiments are tabulated in: Klooster, W.; Koetzle, T. F.; Jiu, G.; Fong, T. P.; Morris, R. H.; Albinati, A. J. Am. Chem. Soc. 1994, 116, 7677.
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