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. Author manuscript; available in PMC: 2018 Jun 29.
Published in final edited form as: J Org Chem. 2018 Feb 26;83(6):3220–3225. doi: 10.1021/acs.joc.8b00104

Figure 1.

Figure 1

Correlation data for two NMR computational methods (all using B3LYP/6-31+G(d,p) geometries): Left: B3LYP/6-31G Middle: B3LYP/6-31+G(d,p); Right: B3LYP/6-311+G(2d,p). Mono-cyclic aromatic compounds (group A, Chart 1) are shown in green, non-heterocyclic compounds (group B) are shown in grey, and bicyclic-heterocyclic compounds (group C) are shown in yellow.