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 | 3.03 | -0.1449 | 3.53 | 0.3598 |
| 2 | 5.13 | 0.1082 | 5.51 | 0.4932 |
| 3 | 17.98 | -0.8179 | 19.17 | 0.3714 |
| 4 | 14.95 | -1.1663 | 16.33 | 0.2056 |
| 5 | 18.48 | -2.2103 | 20.42 | -0.2654 |
| 6 | 15.41 | -1.5932 | 17.75 | 0.7519 |
| 7 | 14.54 | -2.1982 | 17.10 | 0.3589 |
| 8 | 0.22 | -0.3134 | 0.87 | 0.3417 |
| 9 | 0.62 | -0.8750 | 1.77 | 0.2658 |
| 10 | 0.24 | -1.2090 | 1.61 | 0.1594 |
| 11 | -1.57 | -4.1887 | 2.24 | -0.3777 |
| 12 | -0.30 | -4.5035 | 3.47 | -0.7263 |
| 13 | 3.36 | -6.3834 | 8.91 | -0.8337 |
| 14 | -1.97 | -6.5648 | 3.29 | -1.2988 |
| 15 | 1.99 | -9.6722 | 9.43 | -2.2284 |
| 16 | 1.37 | -0.1359 | 2.01 | 0.5002 |
| 17 | 2.42 | -0.8704 | 3.82 | 0.5260 |
| 18 | 1.21 | -1.1145 | 2.65 | 0.3263 |
| 19 | 3.07 | -1.4810 | 4.50 | -0.0483 |
| 20 | 0.42 | -2.2931 | 2.69 | -0.0228 |
| 21 | 2.48 | -3.1400 | 5.55 | -0.0717 |
| 22 | 4.22 | -2.8681 | 6.79 | -0.3034 |
| MD | -2.44 | -0.07 | ||
| MAD | 2.45 | 0.49 | ||
| RMSD | 3.43 | 0.68 | ||