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Iodine
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Calibration
of the
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B1LYP/6-311G(df,p)
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model |
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The 6-311G(d) basis for iodine, which is not included in the
Gaussian G03M, Rev. C.02 package, was obtained from the EMSL basis set
library. An f-polarization function with coefficient 0.40 was
added to this set to produce 6-311G(df). |
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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 (re, r*, rs, and ro)
of the following molecules: |
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Linear regression input, output, etc. are given here: PDF. |
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127I
B1LYP/6-311G(df,p). Calculated efg's vs experimental
nqcc's, PDF |
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Number
of
Points
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48
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Correlation
Coefficient
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0.99994
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Residual
Standard Deviation
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15.2 MHz
(1.23 %)
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Slope, eQeff/h
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-173.815(271)
MHz/a.u.
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Qeff |
-739.8(12) mb
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Q
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-696(12) mb
[1]
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[1] P.Pyykkö, Mol.Phys. 106,1965(2008); J.N.P.
Van Stralen and L.Visscher, Mol.Phys. 101,2115(2003); |
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Table
of Contents
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Molecules/Iodine
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