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Items for "Semi-Empirical"

Rational Design of Cation Hosts – Prediction of Cation Selectivity by Quantum Chemical Calculations

Structures of [M ⊂ 2.2.2]n+ obtained with MNDO, AM1, PM3, PM3/SPASS, and PM5, are evaluated against X-ray and DFT (B3LYP/LANL2DZp) geometries...

Keywords: DFT, Semi-Empirical, Sparkle, Host-Guest, Cation Selectivity

04/2006 | Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag