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. Author manuscript; available in PMC: 2018 Apr 28.
Published in final edited form as: J Phys Chem A. 2017 Apr 17;121(16):3071–3078. doi: 10.1021/acs.jpca.7b01954

Figure 1.

Figure 1

Experimental chemical shifts versus computed isotropic shielding constants of 13C using the B97-2/pcS-3 method. The solid lines belong to the best fit for each motif, while the dashed lines correspond to the global fit.