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Aluminum
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Calibration
of the
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HF/TZV(2d)
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and |
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HF/aug-cc-pCVDZ/aug-cc-pVDZ * |
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model |
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*
aug-cc-pCVDZ on Al, aug-cc-pVDZ on other atoms. These bases
were
obtained from the EMSL basis set library. |
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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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27Al HF/TZV(2d) PDF
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Number
of
Points
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12
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Correlation
Coefficient
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0.99999
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Residual
Standard Deviation
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0.13 MHz
(0.59 %)
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Slope, eQeff/h
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29.961(48)
MHz/a.u.
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Qeff |
127.51(20) mb
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Q
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146.6(10) mb
[1]
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27Al HF/aug-cc-pCVDZ/aug-cc-pVDZ PDF |
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Number
of
Points
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12
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Correlation
Coefficient
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0.999986
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Residual
Standard Deviation
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0.13 MHz
(0.61 %)
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Slope, eQeff/h
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32.591(54)
MHz/a.u.
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Qeff |
138.71(23) mb
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Q
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146.6(10) mb
[1]
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Reference
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[1]
V.Kellö, A.J.Sadlej, P.Pyykkö,
D.Sundholm, and M.Tokman, Chem.Phys.Lett. 304,414(1999). |
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Table
of Contents
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Molecules/Aluminum
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