Re: CCL:dipoles

[Russ Johnson <russell.johnson{at}nist.gov>]

The NIST Computational Chemistry Comparison and Benchmark Database (http://srdata.nist.gov/cccbdb) has a page for comparing
 experimental and calculated dipoles (section IV.E.1). It has 162 molecules with
 experimental dipoles. While it doesn't have the 6-31++G** basis set it does have
 both 6-31G* and  6-31+G**. For BLYP, B3LYP, B3PW91, mPW1PW91, and PBEPBE the rms
 differences improve on going to the larger basis set.
 At 16:28 2004/09/09 +0200, you wrote:
 >Dear all,
 >Is there anyone who knows why dipole moments calcultaed with a 6-31++G**
 basis set are worser (deviate more from experimental values) than those
 calculated with a 6-31G* basis set?
 >I used B3LYP as calculation method and I tested it for 10 molecules.
 >Thank you in advance for help,
 >Best regards, Goedele
 >
 >Drs. Goedele Roos
 Dr. Russell D. Johnson III
 Research Chemist
 National Institute of Standards and Technology
 Computational Chemistry Group
 100 Bureau Drive, Stop 8380
 Gaithersburg, MD 20899-8380
 voice 301+975-2513     fax  301+869-4020
 email: russell.johnson{at}nist.gov