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 |