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

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 reco…

Timothy Clark, Jayaraman Chandrasekhar, Günther W. Spitznagel, Paul von Ragué Schleyer
https://resea.org/10.1002/jcc.540040303
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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.