All results were obtained with the aug-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 | 4.31 | -0.7017 | 5.14 | 0.1285 |
| 2 | 14.16 | -1.6382 | 16.84 | 1.0403 |
| 3 | 26.15 | -1.2515 | 30.21 | 2.8076 |
| 4 | 34.53 | -1.3711 | 39.40 | 3.5026 |
| 5 | 40.64 | -5.3564 | 50.82 | 4.8153 |
| 6 | 41.18 | -4.6178 | 50.72 | 4.9162 |
| 7 | 42.45 | -2.8496 | 49.97 | 4.6714 |
| 8 | 42.60 | -1.6968 | 48.26 | 3.9650 |
| 9 | 66.12 | -6.4824 | 80.74 | 8.1446 |
| 10 | 66.10 | -6.5019 | 80.74 | 8.1380 |
| 11 | 184.51 | -15.5908 | 218.69 | 18.5913 |
| 12 | 181.34 | -31.2627 | 229.46 | 16.8606 |
| 13 | 183.26 | -31.7418 | 228.92 | 13.9190 |
| 14 | 187.01 | -30.8880 | 230.98 | 13.0755 |
| 15 | 36.17 | 2.6680 | 37.13 | 3.6296 |
| 16 | 58.92 | 2.0180 | 60.86 | 3.9632 |
| 17 | 77.46 | 0.9559 | 80.49 | 3.9853 |
| 18 | 114.32 | -3.4804 | 124.54 | 6.7378 |
| 19 | 113.80 | -1.1046 | 121.10 | 6.2012 |
| 20 | 28.62 | 2.0176 | 29.27 | 2.6676 |
| 21 | 49.91 | 1.5097 | 51.42 | 3.0226 |
| 22 | 67.90 | 0.2982 | 70.95 | 3.3542 |
| 23 | 80.98 | -3.8166 | 87.94 | 3.1383 |
| 24 | 82.47 | -2.3288 | 90.36 | 5.5641 |
| 25 | 95.57 | -5.1320 | 106.87 | 6.1704 |
| 26 | 109.67 | -6.0313 | 123.18 | 7.4829 |
| 27 | 16.41 | -12.0858 | 19.83 | -8.6679 |
| MD | -6.17 | 5.62 | ||
| MAD | 6.87 | 6.27 | ||
| RMSD | 11.54 | 7.70 | ||