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 | 76.68 | 19.2402 | 76.68 | 19.2415 |
| 2 | 46.48 | 11.1418 | 47.20 | 11.8586 |
| 3 | 56.07 | 18.8180 | 56.58 | 19.3270 |
| 4 | 44.48 | 9.1977 | 45.96 | 10.6753 |
| 5 | 33.92 | 11.3471 | 34.84 | 12.2677 |
| 6 | 22.03 | 23.0437 | 21.84 | 22.8495 |
| 7 | 2.53 | 1.4465 | 2.96 | 1.8815 |
| 8 | 6.75 | -2.7462 | 6.76 | -2.7389 |
| 9 | 15.67 | 5.1671 | 16.19 | 5.6864 |
| 10 | 67.69 | -1.8742 | 68.78 | -0.7807 |
| 11 | 124.16 | 29.7960 | 124.23 | 29.8704 |
| MD | 11.33 | 11.83 | ||
| MAD | 12.17 | 12.47 | ||
| RMSD | 15.14 | 15.40 | ||