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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| B3PW91 | B3PW91-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 171.03 | 3.2280 | 171.15 | 3.3537 |
| 2 | 199.49 | 6.0934 | 199.82 | 6.4230 |
| 3 | 217.13 | 7.4264 | 217.46 | 7.7596 |
| 4 | 228.36 | 8.6585 | 228.70 | 8.9959 |
| 5 | 213.85 | 1.9490 | 213.89 | 1.9875 |
| 6 | 173.87 | 2.2684 | 173.89 | 2.2905 |
| 7 | 161.33 | 3.9319 | 161.44 | 4.0381 |
| 8 | 158.44 | 1.6427 | 158.74 | 1.9416 |
| 9 | 194.18 | 1.4821 | 194.60 | 1.9043 |
| 10 | 176.61 | 2.4061 | 176.70 | 2.5025 |
| 11 | 140.33 | 2.5279 | 140.36 | 2.5648 |
| 12 | 107.35 | 1.0481 | 107.35 | 1.0483 |
| MD | 3.56 | 3.73 | ||
| MAD | 3.56 | 3.73 | ||
| RMSD | 4.28 | 4.48 | ||