
















Iodine














Calibration
of the







B1LYP/6311G(df,p)







model 




















The 6311G(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 fpolarization function with coefficient 0.40 was
added to this set to produce 6311G(df). 













This is the recommended model, calibration statistics for
which are
shown below. 













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 (r_{e}, r*, r_{s}, and r_{o})
of the following molecules: 




















Linear regression input, output, etc. are given here: PDF. 













^{127}I
B1LYP/6311G(df,p). Calculated efg's vs experimental
nqcc's, PDF 















Number
of
Points

48





Correlation
Coefficient

0.99994





Residual
Standard Deviation

15.2 MHz
(1.23 %)





Slope, eQ_{eff}/h

173.815(271)
MHz/a.u.





Q_{eff} 
739.8(12) mb





Q

696(12) mb
[1]
























[1] P.Pyykkö, Mol.Phys. 106,1965(2008); J.N.P.
Van Stralen and L.Visscher, Mol.Phys. 101,2115(2003); 




















Table
of Contents







Molecules/Iodine

















