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.
| revSSB | revSSB-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.41 | -0.8771 | 1.15 | -0.1445 |
| 2 | 2.31 | -0.1100 | 2.88 | 0.4569 |
| 3 | 0.70 | -0.7038 | 1.36 | -0.0420 |
| 4 | 0.45 | -0.4028 | 0.93 | 0.0773 |
| 5 | 0.52 | -0.6401 | 1.09 | -0.0725 |
| 6 | 0.65 | -0.7671 | 1.22 | -0.2017 |
| 7 | 0.77 | 0.0823 | 1.13 | 0.4393 |
| 8 | 0.17 | -1.1492 | 1.05 | -0.2721 |
| 9 | 0.25 | -0.4334 | 0.78 | 0.0967 |
| 10 | 0.27 | -0.1731 | 0.60 | 0.1554 |
| 11 | 0.22 | -0.5771 | 0.91 | 0.1124 |
| 12 | 0.25 | -0.7910 | 1.08 | 0.0362 |
| 13 | 0.21 | -1.0848 | 1.14 | -0.1515 |
| 14 | 0.27 | -0.4253 | 0.87 | 0.1730 |
| 15 | 0.30 | -0.9962 | 0.98 | -0.3228 |
| 16 | 1.75 | 0.0466 | 2.05 | 0.3545 |
| 17 | 0.97 | -0.1699 | 1.41 | 0.2682 |
| 18 | 2.31 | 0.1118 | 2.75 | 0.5470 |
| 19 | 2.09 | 0.0232 | 2.60 | 0.5349 |
| 20 | 1.51 | -0.1269 | 2.09 | 0.4537 |
| 21 | 2.59 | -0.2083 | 3.18 | 0.3845 |
| 22 | 0.07 | -0.5133 | 0.61 | 0.0326 |
| 23 | 0.67 | -0.0075 | 1.00 | 0.3177 |
| 24 | 0.14 | -0.3605 | 0.52 | 0.0243 |
| 25 | 0.69 | -0.5532 | 1.23 | -0.0073 |
| 26 | 0.63 | -0.6084 | 1.24 | -0.0015 |
| 27 | 0.46 | -0.3835 | 1.09 | 0.2525 |
| 28 | 3.33 | 0.0426 | 3.93 | 0.6437 |
| MD | -0.42 | 0.15 | ||
| MAD | 0.44 | 0.23 | ||
| RMSD | 0.55 | 0.30 | ||