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Sulfur
33
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Calibration
of the
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B3LYP/6-311G(3df,3p)
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and
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B3LYP/TZV+(3df,3p)
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and |
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B3LYP/QZVP |
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models |
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These
are the recommended models, calibration statistics for which
are
shown below. A summary of the results for a number of other
models is given here. |
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Calibration
was made by linear regression analysis of
calculated electric field gradients vs experimental nuclear quadrupole
coupling constants. Calculations of the field gradients were
made
on the experimental structures of the following molecules: |
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33S
B3LYP/6-311G(3df,3p) PDF
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Number
of
Points
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27
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Correlation
Coefficient
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0.99990
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Residual
Standard Deviation
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0.39 MHz (1.7
%)
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Slope, eQeff/h
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-15.508(43)
MHz/a.u.
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Qeff |
-66.00(18) mb
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Q
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-67.8(13) mb
[1]
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33S
B3LYP/TZV+(3df,3p) PDF |
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Number
of
Points
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27
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Correlation
Coefficient
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0.99992
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Residual
Standard Deviation
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0.35 MHz (1.5
%)
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Slope, eQeff/h
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-16.092(39)
MHz/a.u.
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Qeff |
-68.49(17) mb
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Q
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-67.8(13) mb
[1]
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33S
B3LYP/QZVP PDF |
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Number
of
Points
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27
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Correlation
Coefficient
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0.99991
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Residual
Standard Deviation
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0.37 MHz (1.6
%)
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Slope, eQeff/h
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-15.518(41)
MHz/a.u.
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Qeff |
-66.04(17) mb
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Q
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-67.8(13) mb
[1]
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Reference
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[1]
P.Pyykkö, Z.Naturforsch
47a,189(1992). |
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"ab
initio Calculation of 33S
Quadrupole Coupling Constants. Reanalysis of the 33S
Hyperfine Structure in the Rotational Spectrum of Thiirane" B.Kirchner,
H.Huber,
G.Steinebrunner, H.Dreizler, J.-U.Grabow, and I.Merke, Z.Naturforsch.
52a,297(1997). |
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Table
of Contents
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Sulfur
Molecules
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