Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F
Timothy Clark(Friedrich-Alexander-Universität Erlangen-Nürnberg), Jayaraman Chandrasekhar(Friedrich-Alexander-Universität Erlangen-Nürnberg), Günther W. Spitznagel(Friedrich-Alexander-Universität Erlangen-Nürnberg), Paul von Ragué Schleyer(Friedrich-Alexander-Universität Erlangen-Nürnberg)
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Abstract
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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