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Dr. Alessandra Forni, Dr. Stefano Pieraccini, Dr. Stefano Rendine, Dr. Fabio Gabas and Prof. Dr. Maurizio Sironi Halogen-Bonding Interactions with π Systems: CCSD(T), MP2, and DFT Calculations ChemPhysChem 13

Version of Record online: 21 NOV 2012 | DOI: 10.1002/cphc.201200605

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The performance of several functionals in studying C[BOND]X/π interactions (X=F, Cl, Br, I) is assessed by comparison with results obtained by the coupled cluster with perturbative triple excitations method [CCSD(T)] at the complete basis set limit.

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