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 | -3.14 | -4.7569 | -3.15 | -4.7651 |
| 2 | 13.49 | -8.3947 | 13.44 | -8.4388 |
| 3 | -0.06 | -7.2558 | -0.01 | -7.2127 |
| 4 | 1.08 | 0.0891 | 0.96 | -0.0292 |
| 5 | 0.29 | -0.6445 | 0.53 | -0.3973 |
| 6 | 3.75 | 1.1349 | 3.57 | 0.9452 |
| 7 | 4.70 | -6.4548 | 4.64 | -6.5085 |
| 8 | 19.09 | -3.8065 | 19.25 | -3.6510 |
| 9 | 9.17 | 2.2347 | 8.96 | 2.0226 |
| 10 | 1.23 | -2.3490 | 2.03 | -1.5462 |
| 11 | -6.63 | -8.5426 | -3.83 | -5.7410 |
| 12 | 47.09 | 0.1412 | 46.73 | -0.2201 |
| 13 | 40.15 | 4.1088 | 39.74 | 3.6989 |
| 14 | 26.40 | 2.1973 | 26.37 | 2.1707 |
| 15 | 8.41 | 1.1497 | 8.51 | 1.2475 |
| 16 | 2.66 | -8.1467 | 2.69 | -8.1196 |
| 17 | 26.91 | -0.0722 | 27.24 | 0.2569 |
| 18 | 8.75 | -2.4070 | 8.63 | -2.5280 |
| 19 | 4.03 | -0.5728 | 4.03 | -0.5735 |
| 20 | 16.68 | -3.5467 | 16.64 | -3.5884 |
| 21 | 1.01 | 0.0690 | 0.93 | -0.0063 |
| 22 | 4.95 | 1.7190 | 5.03 | 1.7994 |
| 23 | 5.75 | 0.4947 | 5.87 | 0.6114 |
| 24 | 13.09 | 0.5709 | 13.16 | 0.6388 |
| 25 | 21.28 | -5.2083 | 21.38 | -5.1127 |
| 26 | 18.85 | 0.6868 | 18.85 | 0.6925 |
| 27 | 63.15 | -1.0171 | 63.42 | -0.7548 |
| 28 | 29.14 | -2.0808 | 29.25 | -1.9698 |
| 29 | 15.54 | 3.6368 | 15.52 | 3.6171 |
| 30 | 10.14 | 0.6416 | 10.05 | 0.5477 |
| 31 | 19.02 | 4.9667 | 19.29 | 5.2432 |
| 32 | 7.07 | -0.0333 | 6.95 | -0.1530 |
| 33 | 13.22 | 7.6005 | 12.50 | 6.8814 |
| 34 | 9.17 | 1.9074 | 9.19 | 1.9264 |
| MD | -0.94 | -0.85 | ||
| MAD | 2.90 | 2.75 | ||
| RMSD | 3.95 | 3.74 | ||