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b) M. Kaupp, P. von R. Schleyer, H. Stoll, H. Preuss, J. Am. Chem. Soc. 1991, 113, 6012;
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6-n] (X = F, Cl; n = 1-5) are predicted computationally to exhibit a gradual change in the preference from a prismatic to a octahedral structure as n increases (M. Kaupp, unpublished results).
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M. Dolg, U. Wedig, H. Stoll, H. Preuß J. Chem. Phys. 1987, 86, 866; D. Andrae, U. Häußermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 1990, 77, 123.
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c) For further examples in the context of NMR chemical shift calculations see: M. Kaupp. V. G. Malkin, O. L. Malkina, D. R. Salahub, Chem. Phys. Lett. 1995, 235, 382; M. Kaupp, V. G. Malkin, O. L. Malkina, D. R. Salahub, Chem. Eur. J. 1996, 2, 24; M. Kaupp, ibid. 1996, 2, 348.
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c) For further examples in the context of NMR chemical shift calculations see: M. Kaupp. V. G. Malkin, O. L. Malkina, D. R. Salahub, Chem. Phys. Lett. 1995, 235, 382; M. Kaupp, V. G. Malkin, O. L. Malkina, D. R. Salahub, Chem. Eur. J. 1996, 2, 24; M. Kaupp, ibid. 1996, 2, 348.
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c) For further examples in the context of NMR chemical shift calculations see: M. Kaupp. V. G. Malkin, O. L. Malkina, D. R. Salahub, Chem. Phys. Lett. 1995, 235, 382; M. Kaupp, V. G. Malkin, O. L. Malkina, D. R. Salahub, Chem. Eur. J. 1996, 2, 24; M. Kaupp, ibid. 1996, 2, 348.
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This particular structure and state may not be pure-state v-representable. For discussions of the v-representability problem, see for example: Density Functional Theory of Atoms and Molecules, R. G. Parr, W, Yang, Oxford University Press, Oxford 1989; Density Functional Theory, R. M. Dreizler, E. K. U. Gross, Springer Verlag, Berlin 1990. See also: B. Farid, J. Phys. Condens. Matter 1998, 10, L1.
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This particular structure and state may not be pure-state v-representable. For discussions of the v-representability problem, see for example: Density Functional Theory of Atoms and Molecules, R. G. Parr, W, Yang, Oxford University Press, Oxford 1989; Density Functional Theory, R. M. Dreizler, E. K. U. Gross, Springer Verlag, Berlin 1990. See also: B. Farid, J. Phys. Condens. Matter 1998, 10, L1.
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