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more..
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60
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67349240003
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The Hay-Wadt valence basis set and effective core potentials were obtained from the Extensible Computational Chemistry Environment Basis Set Database available on the Internet at, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy. For the original valence basis set and ECP reference, see reference [61
-
The Hay-Wadt valence basis set and effective core potentials were obtained from the Extensible Computational Chemistry Environment Basis Set Database (available on the Internet at http://www.emsl.pnl.gov/forms/basisform.html), as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy. For the original valence basis set and ECP reference, see reference [61].
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64
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10944232112
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Smith S.M., Markevitch A.N., Romanov D.A., Li X., Levis R.J., and Schlegel H.B. J. Phys. Chem. A 108 (2000) 11063
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Romanov, D.A.3
Li, X.4
Levis, R.J.5
Schlegel, H.B.6
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78
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67349189032
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c) is defined as the distance from the metal cation to the central point within the aromatic ring that lies in the place of the carbon atoms.
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c) is defined as the distance from the metal cation to the central point within the aromatic ring that lies in the place of the carbon atoms.
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79
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67349153992
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+-⊥) is defined from the metal cation to the plane of the aromatic ring.
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+-⊥) is defined from the metal cation to the plane of the aromatic ring.
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81
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67349139450
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MADs are reported as the mean absolute deviation and one standard deviation in the MAD
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MADs are reported as the mean absolute deviation and one standard deviation in the MAD.
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86
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0000491257
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Williams J.H. Acc. Chem. Res. 26 (1993) 593. http://www.chemsoc.org/viselements/pages/data/intro_groupi_data.html
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Williams, J.H.1
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