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 | 32.44 | -8.1541 | 37.52 | -3.0721 |
| 2 | 9.30 | -2.3835 | 9.07 | -2.6149 |
| 3 | 37.04 | 2.0974 | 37.75 | 2.8136 |
| 4 | 30.69 | 4.8043 | 30.25 | 4.3628 |
| 5 | 13.94 | -4.8489 | 16.46 | -2.3285 |
| 6 | 31.08 | 12.7778 | 25.66 | 7.3581 |
| 7 | 16.27 | -6.0383 | 17.38 | -4.9325 |
| 8 | 7.09 | -0.8200 | 7.42 | -0.4918 |
| 9 | 31.53 | -6.6027 | 31.85 | -6.2845 |
| 10 | -0.47 | -1.4299 | -0.48 | -1.4385 |
| 11 | 32.64 | -2.4427 | 32.70 | -2.3754 |
| 12 | 6.78 | 1.5796 | 7.28 | 2.0848 |
| 13 | -0.79 | -4.6553 | -0.12 | -3.9923 |
| 14 | 23.88 | 1.2915 | 23.27 | 0.6839 |
| 15 | 13.88 | 2.8083 | 14.48 | 3.4089 |
| 16 | 10.28 | -15.8021 | 11.66 | -14.4154 |
| 17 | 10.43 | -6.5869 | 10.26 | -6.7595 |
| 18 | 6.31 | 1.7854 | 5.57 | 1.0475 |
| 19 | 8.25 | -5.1251 | 9.25 | -4.1326 |
| 20 | -11.35 | -11.8305 | -7.78 | -8.2558 |
| 21 | 16.86 | -10.7546 | 17.74 | -9.8659 |
| 22 | 13.25 | -2.8002 | 14.23 | -1.8187 |
| MD | -2.87 | -2.32 | ||
| MAD | 5.34 | 4.30 | ||
| RMSD | 6.72 | 5.42 | ||