Good performance of SSB-D for NMR
We have been testing our newly developed SSB-D functional on NMR shieldings of simple and more complex molecules, and it has withstood the scrutiny.
Similar to other properties, the new functional functions better than either PBE or OPBE. The latter was recently (J. Comp. Chem. 2007, 28, 2431-2442; Chem. Phys. Lett. 2006< 421, 383-388; J. Comput. Chem. 2008, 29, 1798-1807; J. Phys. Chem. A 2008, 112, 6794–6799) reported to already be one of the best DFT functionals.
In a recently published paper, we show that SSB-D improves upon OPBE.
Similar to other properties, the new functional functions better than either PBE or OPBE. The latter was recently (J. Comp. Chem. 2007, 28, 2431-2442; Chem. Phys. Lett. 2006< 421, 383-388; J. Comput. Chem. 2008, 29, 1798-1807; J. Phys. Chem. A 2008, 112, 6794–6799) reported to already be one of the best DFT functionals.
In a recently published paper, we show that SSB-D improves upon OPBE.
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