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

Timothy Clark, Jayaraman Chandrasekhar, Günther W. Spitznagel, Paul Von Ragué Schleyer

doi:10.1002/jcc.540040303

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

DOI Web Site Web Site 被引用文献204件

書誌事項

公開日: 1983-09

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http://onlinelibrary.wiley.com/termsAndConditions#vor

DOI

10.1002/jcc.540040303

公開者: Wiley

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説明

<jats:title>Abstract</jats:title><jats:p>The relatively small diffuse function‐augmented basis set, 3‐21+G, is shown to describe anion geometries and proton affinities adequately. The diffuse <jats:italic>sp</jats:italic> orbital exponents are recommended for general use to augment larger basis sets.</jats:p>