Accurate quantum-chemical description of
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Doreen Mollenhauer; Johannes Flob; Hans-Ulrich Reissig; Elena Voloshina; Beate P
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Article
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2011
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John Wiley and Sons
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English
β 165 KB
## Abstract Interaction of gold with pyridine and its derivatives was studied by means of different wavefunctionβbased correlation methods and standar DFT functionals as well as accounting for dispersion correction. Comparison of the calculated binding energies with benchmark CCSD(T)results allows