All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2011, 7, 291-309.
| B3LYP | B3LYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.88 | 0.0538 | 0.73 | -0.0960 |
| 2 | 1.81 | -0.7938 | 2.50 | -0.0961 |
| 3 | 2.65 | -0.7248 | 3.17 | -0.1970 |
| 4 | 3.70 | -1.1746 | 4.34 | -0.5343 |
| 5 | 3.87 | -1.3058 | 4.58 | -0.5955 |
| 6 | 4.09 | -0.3815 | 4.37 | -0.0971 |
| 7 | 4.16 | -0.5212 | 4.50 | -0.1813 |
| 8 | 4.80 | -1.8901 | 5.78 | -0.9086 |
| 9 | 4.99 | -1.7552 | 6.03 | -0.7161 |
| 10 | 5.00 | -1.0760 | 5.76 | -0.3194 |
| 11 | 5.09 | -0.9574 | 5.83 | -0.2244 |
| 12 | 5.34 | -0.8280 | 5.50 | -0.6670 |
| 13 | 5.36 | -1.3873 | 6.30 | -0.4550 |
| 14 | 5.40 | -1.3149 | 6.09 | -0.6243 |
| 15 | 0.32 | 0.0473 | 0.15 | -0.1174 |
| 16 | 8.09 | 2.1700 | 5.49 | -0.4327 |
| 17 | 6.34 | 1.0544 | 3.92 | -1.3740 |
| MD | -0.63 | -0.45 | ||
| MAD | 1.03 | 0.45 | ||
| RMSD | 1.18 | 0.56 | ||