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Arsenic
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Calibration
of the
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PBE1PBE/6-311++G(3df,3pd)
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model |
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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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Calculated efg's versus Experimental nqcc's: PDF |
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75As PBE1PBE/6-311++G(3df,3pd)
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Number
of
Points
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12
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Correlation
Coefficient
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0.9997
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Residual
Standard Deviation
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3.5 MHz
(2.8 %)
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Slope, eQeff/h
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71.747(539)
MHz/a.u.
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Qeff |
305.4(23) mb
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Q
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311(2) mb [1]
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314(6) mb
[2] |
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References
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[1] L.Demovič, V.Kellö, A.J.Sadlej, Chem.Phys.Lett.
498,10(2010). |
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[2]
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/Arsenic
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