ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The energetic effects of the addition of diffuse functions to molecules with second-row elements are much less dramatic than those for their first-row counterparts. Although diffuse functions on second-row elements have little effect on the geometries and vibrational frequencies of neutral molecules, significant changes are found for anions. While the largest basis set, 6-31 + G*, generally performs best, the results at 3-21 + G* are comparable, and this basis can be recommended for practical applications.
Additional Material:
10 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540080807