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 | 21.41 | -19.1811 | 31.93 | -8.6641 |
| 2 | 6.52 | -5.1568 | 6.12 | -5.5605 |
| 3 | 26.88 | -8.0571 | 28.83 | -6.1144 |
| 4 | 24.74 | -1.1509 | 24.89 | -0.9959 |
| 5 | 8.53 | -10.2614 | 14.00 | -4.7946 |
| 6 | 49.86 | 31.5608 | 38.64 | 20.3357 |
| 7 | 17.23 | -5.0761 | 19.75 | -2.5589 |
| 8 | 4.76 | -3.1478 | 5.70 | -2.2143 |
| 9 | 30.05 | -8.0816 | 31.23 | -6.9032 |
| 10 | 0.32 | -0.6438 | 0.23 | -0.7250 |
| 11 | 30.58 | -4.4979 | 31.03 | -4.0508 |
| 12 | 6.03 | 0.8263 | 6.87 | 1.6688 |
| 13 | 0.93 | -2.9369 | 2.57 | -1.3044 |
| 14 | 23.92 | 1.3326 | 22.82 | 0.2281 |
| 15 | 1.19 | -9.8830 | 2.59 | -8.4789 |
| 16 | 9.93 | -16.1515 | 13.16 | -12.9170 |
| 17 | 19.25 | 2.2300 | 18.37 | 1.3508 |
| 18 | 5.31 | 0.7906 | 3.95 | -0.5653 |
| 19 | -0.96 | -14.3385 | 1.68 | -11.7013 |
| 20 | -15.59 | -16.0718 | -8.81 | -9.2930 |
| 21 | 12.85 | -14.7577 | 14.88 | -12.7315 |
| 22 | 12.64 | -3.4132 | 14.60 | -1.4453 |
| MD | -4.82 | -3.52 | ||
| MAD | 8.16 | 5.66 | ||
| RMSD | 11.19 | 7.66 | ||