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Germanium
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Calibration
of the
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B3P86/6-311G(2d)
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and |
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B3PW91/6-311G(2d) |
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models |
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These
are the recommended models, calibration statistics for which are
shown below. Results for a number of other models are shown here. |
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Calibration
was made by linear regression analysis of
calculated electric field gradients vs experimental nuclear quadrupole
coupling constants.
Calculation of the field gradients was made
on the experimental structures of the following molecules: |
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73Ge B3P86/6-311G(2d) PDF
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Number
of
Points
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21
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Correlation
Coefficient
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0.99996
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Residual
Standard Deviation
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0.95 MHz
(1.1 %)
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Slope, eQeff/h
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- 45.312(91)
MHz/a.u.
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Qeff |
- 192.8(4) mb
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Q
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- 196 mb
[1]
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73Ge B3PW91/6-311G(2d) |
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Number
of
Points
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21
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Correlation
Coefficient
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0.99996
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Residual
Standard Deviation
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0.96 MHz
(1.1 %)
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Slope, eQeff/h
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- 45.318(92)
MHz/a.u.
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Qeff |
- 192.9(4) mb
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Q
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- 196 mb
[1]
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Reference
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[1] V.Kellö and A.J.Sadlej, Mol.Phys. 96,275(1999). |
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"Density
functional theory and Hartree-Fock-density functional theory
calculations of 17O,
33S,
and 73Ge quadrupole
coupling constants"
W.C.Bailey, F.M.Gonzalez, and J.Castiglione, Chem.Phys. 260,327(2000). |
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Table
of Contents
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Molecules/Germanium
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