title: Nuclear shieldings with the SSB-D functional.
abstract: The recently reported SSB-D functional [J. Chem. Phys. 2009, 131, 094103] is used to check the performance for obtaining nuclear magnetic resonance (NMR) shielding constants. Four different databases were studied, which contain a diversity of molecules and nuclear shielding constants. The SSB-D functional is compared with its "parent" functionals (PBE, OPBE), the KT2 functional that was designed specially for NMR applications and the coupled cluster CCSD(T) method. The best performance for the experimentally most-used elements ((1)H, (13)C) is obtained for the SSB-D and KT2 functionals.
authors.affiliation: Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spain.
authors.forename: Lluís
authors.initials: L
authors.lastname: Armangué
authors.forename: Miquel
authors.initials: M
authors.lastname: Solà
authors.forename: Marcel
authors.initials: M
authors.lastname: Swart
mesh_terms: D002247:Carbon Isotopes / Q000737:chemistry*; D016000:Cluster Analysis; D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry*; D007554:Isotopes / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular
chemical_list: D002247:Carbon Isotopes; D007554:Isotopes; D006859:Hydrogen