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Table 7 Correlation coefficient of the comparison between experimental and calculated 1 H and 13 C chemical shifts

From: Experimental and quantum chemical studies of a novel synthetic prenylated chalcone

Optimization//NMR r
1H 13C
M06-2X //B3LYP 0.990 0.989
M06-2X // PBE1PBE 0.990 0.989
M06-2X //TPSS 0.991 0.989
M06-2X //M05-2X 0.986 0.988
M06-2X//M06-2X 0.984 0.987
M06-2X //HF 0.982 0.985