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Boron
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Calibration
of the
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B1LYP/6-31G(df,p)
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model |
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This is the recommended model, calibration statistics for which are
shown below. |
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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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Figure
1. Calculated efg's vs experimental nqcc's. PDF |
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11B B1LYP/6-31G(df,p)
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Number
of
Points
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33
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Correlation
Coefficient
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0.99983
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Residual
Standard Deviation
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0.046 MHz
(2.1 %)
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Slope, eQeff/h
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9.599(32)
MHz/a.u.
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Qeff |
40.85(13) mb
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Q
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40.59(10) mb
[1]
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10B B1LYP/6-31G(df,p) |
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Number
of
Points
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24 *
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Correlation
Coefficient
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0.99983
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Residual
Standard Deviation
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0.102 MHz
(2.1 %)
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Slope, eQeff/h
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19.906(78)
MHz/a.u.
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Qeff |
84.72(33) mb
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Q
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84.59(24) mb
[1]
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*
No experimental coupling constants for FBS, BH3NH3,
CH3BF2. |
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Reference
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[1] P.Pyykkö, Z.Naturforsch
47a,189(1992). |
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"Prediction
of 11B Quadrupole
Coupling Constants in
Molecules" W.C.Bailey, J.Mol.Spectrosc. 185,403(1997). |
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M.Palmer,
Z.Naturforsch. 45a,357(1990). |
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Table
of Contents
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Molecules/Boron
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