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.
| BP86 | BP86-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 82.21 | 24.7746 | 82.22 | 24.7783 |
| 2 | 45.77 | 10.4308 | 47.55 | 12.2142 |
| 3 | 55.83 | 18.5848 | 57.25 | 19.9978 |
| 4 | 40.38 | 5.0978 | 43.95 | 8.6684 |
| 5 | 27.72 | 5.1474 | 29.99 | 7.4157 |
| 6 | 22.17 | 23.1762 | 21.53 | 22.5448 |
| 7 | 1.53 | 0.4527 | 2.37 | 1.2855 |
| 8 | 4.33 | -5.1705 | 4.50 | -5.0011 |
| 9 | 15.80 | 5.2998 | 17.20 | 6.7034 |
| 10 | 67.48 | -2.0788 | 70.70 | 1.1390 |
| 11 | 122.14 | 27.7763 | 122.28 | 27.9192 |
| MD | 10.32 | 11.61 | ||
| MAD | 11.64 | 12.52 | ||
| RMSD | 15.04 | 15.53 | ||