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The calculations were performed with the GAUSSIAN94 program: Gaussian 94, Revision C.2, 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. AI-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkura, M. Challacombe, C. Y. Peng. P. Y. Ayala, 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. Inc., Pittsburgh PA, 1995.
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Head-Gordon, M.33
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more..
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28
-
-
0347732081
-
-
Although correlation energy is, in principle, included in the PM3 parametrization. the method is more suited for localized bond systems than for delocalized
-
Although correlation energy is, in principle, included in the PM3 parametrization. the method is more suited for localized bond systems than for delocalized.
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30
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0000584447
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0000389614
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Magnetic susceptibilities have been calculated using Kutzeinigg's IGLO method (Individual Gauge for Localized Orbitals) with the DZ basis set (constructed from Huzinaga 7s3p set for carbon (4111/21) and 3s set for hydrogen (21): a) W. Kutzelnigg, Isr. J. Chem. 1980, 19, 193; b) M. Schindler, W. Kutzelnigg, J. Chem. Phys. 1982, 76, 1910; W. Kutzelnigg, U. Fleisher, M. Schindler, NMR Basic Princ. Prog. 1990, 23, 165.
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34
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1842285126
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Magnetic susceptibilities have been calculated using Kutzeinigg's IGLO method (Individual Gauge for Localized Orbitals) with the DZ basis set (constructed from Huzinaga 7s3p set for carbon (4111/21) and 3s set for hydrogen (21): a) W. Kutzelnigg, Isr. J. Chem. 1980, 19, 193; b) M. Schindler, W. Kutzelnigg, J. Chem. Phys. 1982, 76, 1910; W. Kutzelnigg, U. Fleisher, M. Schindler, NMR Basic Princ. Prog. 1990, 23, 165.
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