Table 6 Statistical parameters indicate the agreement of the calculated chemical shielding and the experimental chemical shift for both compounds using B3YLP with two basis sets: def2-TZVP and 6-311G(d,p)
From: Crystallographic and DFT study of novel dimethoxybenzene derivatives
| Â | Regression correlation coefficient R2 | Root mean square error (RMSE) | |||
|---|---|---|---|---|---|
13C | 1H | 13C | 1H | ||
Compound 1 | def2-TZVP | 0.961 | 0.992 | 13.289 | 3.600 |
6-311G(d,p) | 0.962 | 0.989 | 12.962 | 3.804 | |
Compound 2 | def2-TZVP | 0.715 | 0.811 | 33.02931 | 2.64256 |
6-311G(d,p) | 0.733 | 0.805 | 32.35096 | 2.655753 | |