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An evaluation of the performance of diffuse function-augmented basis sets for second row elements, Na-Cl

✍ Scribed by Günther W. Spitznagel; Timothy Clark; Paul von Ragué Schleyer; Warren J. Hehre

Publisher: John Wiley and Sons
Year: 1987
Tongue: English
Weight: 702 KB
Volume: 8
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540080807

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✦ Synopsis

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.

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Stabilization of methyl anions by first-

Stabilization of methyl anions by first-row substituents. The superiority of diffuse function-augmented basis sets for anion calculations

✍ Günther W. Spitznagel; Timothy Clark; Jayaraman Chandrasekhar; Paul Von Ragué Sc 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 758 KB

The entire set of methyl anions, XCH,, substituted by first-row substituents, Li, BeH, BH2, CH3, NH2, OH, and F, was examined a t various ab initio levels. Diffuse orbital-augmented basis sets, such as 4-31+G and 6-31+~\*, are needed to describe the energies of these anions adequately. Estimates of