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.
| B97 | B97-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.55 | -1.6191 | 3.07 | -0.0962 |
| 2 | 3.74 | -1.2788 | 4.97 | -0.0485 |
| 3 | 14.71 | -4.0874 | 18.37 | -0.4327 |
| 4 | 11.57 | -4.5492 | 15.39 | -0.7317 |
| 5 | 15.00 | -5.6875 | 19.55 | -1.1437 |
| 6 | 11.70 | -5.3004 | 16.91 | -0.0929 |
| 7 | 10.48 | -6.2564 | 16.06 | -0.6843 |
| 8 | -0.48 | -1.0085 | 0.57 | 0.0423 |
| 9 | -1.18 | -2.6780 | 1.83 | 0.3344 |
| 10 | -1.25 | -2.7018 | 1.52 | 0.0697 |
| 11 | -4.54 | -7.1598 | 2.51 | -0.1070 |
| 12 | -3.79 | -7.9890 | 3.87 | -0.3340 |
| 13 | -1.60 | -11.3409 | 9.45 | -0.2887 |
| 14 | -6.14 | -10.7309 | 4.06 | -0.5253 |
| 15 | -4.83 | -16.4949 | 10.53 | -1.1295 |
| 16 | 0.43 | -1.0777 | 1.80 | 0.2878 |
| 17 | 0.81 | -2.4756 | 3.83 | 0.5444 |
| 18 | -0.32 | -2.6439 | 2.61 | 0.2892 |
| 19 | 0.91 | -3.6409 | 4.86 | 0.3126 |
| 20 | -1.74 | -4.4505 | 2.82 | 0.1104 |
| 21 | -0.62 | -6.2448 | 5.69 | 0.0720 |
| 22 | 1.07 | -6.0156 | 6.50 | -0.5868 |
| MD | -5.25 | -0.19 | ||
| MAD | 5.25 | 0.38 | ||
| RMSD | 6.43 | 0.49 | ||