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Comparison of the Standard 6-31G and Binning-Curtiss Basis Sets for Third Row Elements

โœ Scribed by Islam, Shahidul M.; Huelin, Stephanie D.; Dawe, Margot; Poirier, Raymond A.


Book ID
111912119
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
498 KB
Volume
4
Category
Article
ISSN
1549-9618

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Comparison between 6-31 + bond functions
โœ P. Mach; O. Kysel ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 354 KB

A basis set with bond functions (6-31G + BF) has been tested for its applicability to calculation of dissociation energies of single and multiple bonds by Moeller-Plesset perturbation theory at the second and third orders. Results have been compared with those calculated in the 6-31G\* basis set. Th