Proton affinities of maingroup-element h
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Marcel Swart; Ernst Rösler; F. Matthias Bickelhaupt
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Article
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2006
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John Wiley and Sons
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English
⚖ 233 KB
## Abstract We have carried out an extensive exploration of the gas‐phase basicity of archetypal neutral bases across the periodic system using the generalized gradient approximation (GGA) of the density functional theory (DFT) at BP86/QZ4P//BP86/TZ2P. First, we validate DFT as a reliable tool for