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. Author manuscript; available in PMC: 2017 Aug 21.
Published in final edited form as: Phys Chem Chem Phys. 2016 Jul 19;18(31):21686–21709. doi: 10.1039/c6cp01831a

Fig. 2.

Fig. 2

Plot of experimental vs. calculated isotropic shifts for the (a) 1H, (b) 13C, (c) 15N and (d) 17O benchmark sets. Predicted shifts were obtained from two-body fragment calculations at the PBE0/mixed basis level with a 6 Å two-body cut off distance.