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All methods of calculation used here are implemented in the program package SPARTAN 4.0, Wavefunction Inc., 18401 Von Karman, Suite 370, Irvine, CA 92715 (USA)
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All methods of calculation used here are implemented in the program package SPARTAN 4.0, Wavefunction Inc., 18401 Von Karman, Suite 370, Irvine, CA 92715 (USA).
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19
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0029745052
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For the use of semiempirically calculated EPSs for the qualitative prediction of the bond strength between aromatic molecules and cations, see also a) S. Mecozzi, A. P. West, D. A. Dougherty, Proc. Natl. Acad. Sci. USA 1996, 93, 10566-10571;
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33646106360
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unpublished results
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The qualitative assessment of the EPSs for the prediction of bonding properties has also been successfully applied for other guest molecules not discussed here: F.-G. Klärner, U. Burkert, M. Kamieth, A. E. Wigger, unpublished results.
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This is of course strictly true only for the gas phase, as different solvation of the receptor molecules could undoubtedly compensate for this effect
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This is of course strictly true only for the gas phase, as different solvation of the receptor molecules could undoubtedly compensate for this effect.
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