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Cambridge Structural Database, release October 1996; see: F. H. Allen, J. E. Davies, J. J. Galloy, O. Johnson, O. Kennard, C. F. MacRae, E. M. Mitchell, G. F. Mitchell, J. M. Smith, D. G. Watson, J. Chem. Inf. Comput. Sci. 1991, 31, 187-204.
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24
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0348025011
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note
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In the Cambridge Structural Database. AS refers to the precision of the crystal structure determination. For example, "AS = 1, 2" means that the mean estimated standard deviation for the bond lengths does not exceed 0.01 Å.
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a) T. M. Krygowski, R. Anulewicz, J. Kruszewski, Acta Crystallogr. Sect. B 1983, 39, 732-739;
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b) T. M. Krygowski, R. Anulewicz, M. Wisiorowski, Pol. J. Chem. 1995, 69, 1579-1584. The HOSE model permits the estimation of the canonical structure weights directly from the bond lengths of the molecule containing π electrons or its fragment.
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Gaussian 94: M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Avala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, J. A. Pople, Gaussian, Pittsburgh, PA, 1995.
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Keith, T.8
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Challacombe, M.19
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more..
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30
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0030593012
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-
and references therein
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For further calculations on the porphyrin system, see a) D. Lamoen, M. Parinello, Chem. Phys. Lett. 1996, 248, 309-315 and references therein; b) P. M. Kozlowski, A. A. Jarzecki, P. Pulay, J. Phys. Chem. 1996, 100, 7007-7013 and references therein.
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Lamoen, D.1
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31
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33748593381
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and references therein
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For further calculations on the porphyrin system, see a) D. Lamoen, M. Parinello, Chem. Phys. Lett. 1996, 248, 309-315 and references therein; b) P. M. Kozlowski, A. A. Jarzecki, P. Pulay, J. Phys. Chem. 1996, 100, 7007-7013 and references therein.
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