Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li–F

Authors

  • Timothy Clark,

    1. Institut für Organische Chemie der Friedrich-Alexander-Universität Erlangen-Nürnberg, Henkestrasse 42, D-8520 Erlangen, Federal Repubic of Germany
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  • Jayaraman Chandrasekhar,

    1. Institut für Organische Chemie der Friedrich-Alexander-Universität Erlangen-Nürnberg, Henkestrasse 42, D-8520 Erlangen, Federal Repubic of Germany
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  • Günther W. Spitznagel,

    1. Institut für Organische Chemie der Friedrich-Alexander-Universität Erlangen-Nürnberg, Henkestrasse 42, D-8520 Erlangen, Federal Repubic of Germany
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  • Paul Von Ragué Schleyer

    1. Institut für Organische Chemie der Friedrich-Alexander-Universität Erlangen-Nürnberg, Henkestrasse 42, D-8520 Erlangen, Federal Repubic of Germany
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  • For parts I and II, and other applications of the 4-31+G basis set, see ref. 1.

Abstract

The relatively small diffuse function-augmented basis set, 3-21+G, is shown to describe anion geometries and proton affinities adequately. The diffuse sp orbital exponents are recommended for general use to augment larger basis sets.

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