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 | 0.86 | 0.2571 | 0.70 | 0.1046 |
| 2 | 0.90 | 0.2842 | 0.73 | 0.1134 |
| 3 | 1.77 | 0.8080 | 1.33 | 0.3685 |
| 4 | 3.46 | 0.6450 | 3.05 | 0.2366 |
| 5 | 0.88 | 0.2895 | 0.69 | 0.0996 |
| 6 | 0.91 | 0.3076 | 0.72 | 0.1163 |
| 7 | 1.83 | 0.8930 | 1.32 | 0.3827 |
| 8 | 1.83 | 0.6496 | 1.44 | 0.2600 |
| 9 | 1.81 | 0.5126 | 1.47 | 0.1648 |
| 10 | 2.68 | 1.4331 | 1.90 | 0.6527 |
| 11 | 3.36 | 0.7327 | 2.87 | 0.2385 |
| 12 | 3.43 | 0.6925 | 2.97 | 0.2317 |
| 13 | 4.25 | 0.9702 | 3.63 | 0.3506 |
| 14 | 4.28 | 1.1985 | 3.43 | 0.3472 |
| 15 | 6.07 | 1.1486 | 5.23 | 0.3041 |
| MD | 0.72 | 0.26 | ||
| MAD | 0.72 | 0.26 | ||
| RMSD | 0.80 | 0.30 | ||