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.
| BMK | BMK-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 34.69 | -5.9027 | 43.11 | 2.5184 |
| 2 | 10.30 | -1.3832 | 9.97 | -1.7052 |
| 3 | 34.38 | -0.5628 | 36.15 | 1.2064 |
| 4 | 30.76 | 4.8675 | 31.57 | 5.6779 |
| 5 | 15.70 | -3.0907 | 20.17 | 1.3785 |
| 6 | 24.82 | 6.5241 | 16.45 | -1.8474 |
| 7 | 17.54 | -4.7665 | 20.12 | -2.1944 |
| 8 | 4.10 | -3.8068 | 4.88 | -3.0267 |
| 9 | 41.33 | 3.2017 | 42.55 | 4.4229 |
| 10 | -0.48 | -1.4366 | -0.40 | -1.3580 |
| 11 | 31.85 | -3.2282 | 32.58 | -2.5019 |
| 12 | 3.66 | -1.5403 | 4.30 | -0.9037 |
| 13 | 18.71 | 14.8431 | 20.21 | 16.3441 |
| 14 | 22.38 | -0.2105 | 21.79 | -0.7997 |
| 15 | 10.46 | -0.6052 | 11.55 | 0.4753 |
| 16 | 19.08 | -7.0006 | 21.97 | -4.1097 |
| 17 | 15.54 | -1.4798 | 14.49 | -2.5325 |
| 18 | 5.27 | 0.7511 | 4.42 | -0.0994 |
| 19 | 9.68 | -3.6999 | 12.15 | -1.2264 |
| 20 | -7.64 | -8.1233 | -2.56 | -3.0396 |
| 21 | 20.19 | -7.4192 | 21.82 | -5.7887 |
| 22 | 13.25 | -2.7958 | 14.88 | -1.1652 |
| MD | -1.22 | -0.01 | ||
| MAD | 3.97 | 2.92 | ||
| RMSD | 5.18 | 4.41 | ||