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 | -3.00 | -4.6153 | -2.96 | -4.5834 |
| 2 | 20.70 | -1.1825 | 20.56 | -1.3193 |
| 3 | 6.72 | -0.4779 | 6.76 | -0.4374 |
| 4 | 1.14 | 0.1475 | 0.94 | -0.0522 |
| 5 | 0.24 | -0.6857 | 0.81 | -0.1204 |
| 6 | 3.59 | 0.9695 | 3.13 | 0.5094 |
| 7 | 12.08 | 0.9291 | 11.81 | 0.6613 |
| 8 | 20.02 | -2.8797 | 20.44 | -2.4567 |
| 9 | 8.92 | 1.9794 | 8.51 | 1.5687 |
| 10 | 1.10 | -2.4773 | 2.95 | -0.6258 |
| 11 | -6.40 | -8.3149 | -0.25 | -2.1643 |
| 12 | 52.62 | 5.6661 | 51.57 | 4.6241 |
| 13 | 38.69 | 2.6544 | 37.66 | 1.6189 |
| 14 | 24.50 | 0.3043 | 24.39 | 0.1893 |
| 15 | 7.50 | 0.2412 | 7.77 | 0.5086 |
| 16 | 9.67 | -1.1366 | 9.67 | -1.1388 |
| 17 | 25.39 | -1.5877 | 26.24 | -0.7387 |
| 18 | 10.83 | -0.3295 | 10.51 | -0.6474 |
| 19 | 3.76 | -0.8414 | 3.79 | -0.8129 |
| 20 | 17.19 | -3.0442 | 17.08 | -3.1539 |
| 21 | 1.15 | 0.2064 | 0.96 | 0.0212 |
| 22 | 4.34 | 1.1131 | 4.47 | 1.2449 |
| 23 | 4.71 | -0.5469 | 4.95 | -0.3131 |
| 24 | 11.06 | -1.4559 | 11.24 | -1.2804 |
| 25 | 25.25 | -1.2420 | 25.38 | -1.1084 |
| 26 | 16.28 | -1.8805 | 16.14 | -2.0166 |
| 27 | 58.47 | -5.6967 | 59.29 | -4.8769 |
| 28 | 31.52 | 0.3046 | 31.58 | 0.3627 |
| 29 | 10.47 | -1.4289 | 10.55 | -1.3508 |
| 30 | 9.14 | -0.3589 | 8.93 | -0.5724 |
| 31 | 13.19 | -0.8585 | 13.97 | -0.0839 |
| 32 | 4.77 | -2.3277 | 4.58 | -2.5151 |
| 33 | 10.46 | 4.8382 | 8.83 | 3.2136 |
| 34 | 8.19 | 0.9306 | 8.21 | 0.9471 |
| MD | -0.68 | -0.50 | ||
| MAD | 1.87 | 1.41 | ||
| RMSD | 2.66 | 1.93 | ||