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2): 0.0701 and 0.1000 (all data). CCDC-601480 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam. ac.uk/data_request/cif.
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F], see: M. Brookhart, B. Grant, A. F. Volpe, Jr., Organometallics 1992, 11, 3920-3922;
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33747307273
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note
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+ ions in this reaction.
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36
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33747218115
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note
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orb(a″) value; all calculations were carried out at the BP86 level:
-
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-
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39
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49049148107
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In this work the basis sets have TZ2P quality, and uncontracted Slater-type orbitals (STOs) were used as basis functions: d) J. G. Snijders, P. Vernooijs, E. J. Baerends, At. Data Nucl. Data Tables 1981, 26, 483-509.
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0003990093
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Internal Report, Vrije Universiteit Amsterdam, Niederlande, in Dutch
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An auxiliary set of s, p, d, f, and g STOs was used to fit the molecular densities and to represent the Coulomb and exchange potentials accurately in each SCF cycle: e) J. Krijn, E. J. Baerends, Fit Functions in the HFS-Method, Internal Report, Vrije Universiteit Amsterdam, Niederlande, 1984 (in Dutch).
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20644438873
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0001553329
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46
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33747224770
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note
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π for orbitals possessing σ and π symmetry. Further details and a description of the method are found in references [15f,g] and [18].
-
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48
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0037509929
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