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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

Table 3.

Experimental 13C isotropic shifts (in ppm) along with tentative carbon assignments based on two-body fragment PBE0 NMR calculations using PBE0 and a mixed basis. GIPAW PBE shifts are also listed. See Figure 7 for atom numbering.

Atom Expt. 2-Body PBE0 Error GIPAW PBE Error
CMe 28.63 28.52 0.11 24.05 4.58
C1 83.21 83.27 −0.06 85.00 −1.79
C2 169.94 171.43 −1.49 170.06 −0.12
C3 129.22 126.69 2.53 126.95 2.27
C4 127.70 125.26 2.44 124.95 2.75
C5 124.20 123.28 0.92 122.79 1.41
C6 128.84 127.89 0.95 127.57 1.27
C7 123.42 122.38 1.04 122.10 1.32
C8 130.94 129.73 1.21 129.39 1.55
C9 127.70 125.25 2.45 125.57 2.13
C10 130.62 129.16 1.46 129.01 1.61
RMSE: 1.57 2.17