
















Aluminum














Calibration
of the







HF/TZV(2d)







and 






HF/augccpCVDZ/augccpVDZ * 






model 




















*
augccpCVDZ on Al, augccpVDZ on other atoms. These bases
were
obtained from the EMSL basis set library. 













These
are the recommended models, calibration statistics for which are
shown below. Results for a number of other models are shown here. 













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: 




















^{27}Al HF/TZV(2d) PDF
















Number
of
Points

12





Correlation
Coefficient

0.99999





Residual
Standard Deviation

0.13 MHz
(0.59 %)





Slope, eQ_{eff}/h

29.961(48)
MHz/a.u.





Q_{eff} 
127.51(20) mb





Q

146.6(10) mb
[1]
























^{27}Al HF/augccpCVDZ/augccpVDZ PDF 















Number
of
Points

12





Correlation
Coefficient

0.999986





Residual
Standard Deviation

0.13 MHz
(0.61 %)





Slope, eQ_{eff}/h

32.591(54)
MHz/a.u.





Q_{eff} 
138.71(23) mb





Q

146.6(10) mb
[1]
























Reference







[1]
V.Kellö, A.J.Sadlej, P.Pyykkö,
D.Sundholm, and M.Tokman, Chem.Phys.Lett. 304,414(1999). 













Table
of Contents







Molecules/Aluminum

















