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77954443850
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note
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c) - B ].
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18
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70349134369
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19
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77954433284
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See also the original report
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See also the original report
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20
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58149171791
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Nakanishi, W.; Hayashi, S.; Narahara, K.. J. Phys. Chem. A. 2008, 112, 13593-13599
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4th ed.; Atkins, P. W.; Friedman, R. S., Eds.; Oxford University Press: Oxford, UK, Ch. 10
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29
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77954433149
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For example
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For example
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33
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77954442280
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For van der Waals interactions, see
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For van der Waals interactions, see
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36
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Devillanova, F. A., Ed.; Royal Society of Chemistry: Cambridge, Ch. 8.2
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47
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77954443717
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c) = 0. See refs 10 and 11.
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48
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Cossi, M.16
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more..
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52
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77954455146
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note
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Calculations can also be performed at the density functional theory (DFT) level of the Becke three parameter hybrid functionals with the Lee-Yang-Parr correlation functional (B3LYP), if the level is more suitable. (29)
-
-
-
-
53
-
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77954446889
-
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note
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For the m×n matrix representation, m corresponds to the number of atoms and n (= 3) to the x, y, and z components of the space.
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-
-
-
54
-
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77954441448
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note
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o (±5.73°) would be too large as the perturbations for angles.
-
-
-
-
55
-
-
77954431197
-
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note
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It is achieved by changing the corresponding parameters in Gaussian 03 from the default values to print out the normal coordinates of five digits for the purpose.
-
-
-
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56
-
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77954450493
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note
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The AIM2000 program (Version 2.0) is employed to analyze and visualize atoms-in-molecules
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58
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0004286484
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Akiba, K.-y., Ed.; Wiley-VCH: New York
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Chemistry of Hypervalent Compounds: Akiba, K.-y., Ed.; Wiley-VCH: New York, 1999.
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Chemistry of Hypervalent Compounds
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Devillanova, F. A., Ed.; Royal Society of Chemistry: Cambridge, Ch. 10.3
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Nakanishi, W., Hypervalent Chalcogen Compounds In Handbook of Chalcogen Chemistry: New Perspectives in Sulfur, Selenium and Tellurium: Devillanova, F. A., Ed.; Royal Society of Chemistry: Cambridge, 2006, Ch. 10.3, pp 644 - 668.
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Nakanishi, W.1
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60
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77954436234
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note
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p for the major bonds are substantially controlled by the characters of the local bonds in question: The influence from the behaviors of the minor bonds would not be so severe for usual cases.
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0345491105
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