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 | -3.93 | -2.9747 | -1.92 | -0.9628 |
| 2 | -1.44 | 0.5850 | -2.07 | -0.0418 |
| 3 | -2.27 | 0.2796 | -1.06 | 1.4910 |
| 4 | -6.97 | -3.0949 | -6.39 | -2.5121 |
| 5 | -10.33 | -3.3220 | -10.46 | -3.4548 |
| 6 | -10.82 | -0.8607 | -10.68 | -0.7203 |
| 7 | -24.35 | -4.2194 | -26.05 | -5.9157 |
| 8 | -32.64 | -7.2669 | -33.38 | -8.0052 |
| 9 | -28.09 | -1.6722 | -28.08 | -1.6602 |
| 10 | -33.81 | -6.9641 | -34.53 | -7.6782 |
| 11 | -11.95 | 14.3822 | -10.60 | 15.7299 |
| 12 | -29.32 | -0.0895 | -29.85 | -0.6242 |
| 13 | -39.35 | -6.6228 | -41.26 | -8.5255 |
| 14 | -40.60 | -6.6943 | -41.36 | -7.4476 |
| 15 | -46.36 | -7.4860 | -46.41 | -7.5448 |
| 16 | -42.62 | 4.4571 | -43.86 | 3.2248 |
| 17 | -52.28 | -3.8620 | -52.66 | -4.2358 |
| 18 | -62.45 | -1.9772 | -62.28 | -1.8063 |
| 19 | -65.09 | -0.3093 | -65.21 | -0.4332 |
| 20 | -67.44 | 1.2829 | -67.29 | 1.4306 |
| 21 | -80.73 | 0.0071 | -80.56 | 0.1785 |
| 22 | -112.82 | -3.7632 | -114.04 | -4.9799 |
| 23 | -136.52 | -2.2270 | -136.51 | -2.2237 |
| 24 | -161.21 | -9.6408 | -163.81 | -12.2391 |
| 25 | -224.07 | -11.3715 | -224.03 | -11.3325 |
| MD | -2.54 | -2.81 | ||
| MAD | 4.22 | 4.58 | ||
| RMSD | 5.61 | 6.19 | ||