화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.115, No.7, 1250-1256, 2011
Nuclear Shieldings with the SSB-D Functional
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 (H-1, C-13) is obtained for the SSB-D and KT2 functionals.