Article ID Journal Published Year Pages File Type
5383600 Chemical Physics Letters 2012 6 Pages PDF
Abstract
► DFT-D is used to investigate the properties of molecular tweezers. ► Basis set effects are very large. ► The complexation energies are in reasonable agreement with experiment. ► Spectroscopic properties are computed and compared to measurements.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
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