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 | 0.41 | -0.8933 | 1.75 | 0.4492 |
| 2 | 0.42 | -1.5545 | 2.51 | 0.5363 |
| 3 | 0.45 | -2.3403 | 3.54 | 0.7478 |
| 4 | 0.48 | -3.2046 | 4.49 | 0.8094 |
| 5 | 0.43 | -4.1771 | 5.45 | 0.8424 |
| 6 | 0.30 | -5.2988 | 6.22 | 0.6204 |
| MD | -2.91 | 0.67 | ||
| MAD | 2.91 | 0.67 | ||
| RMSD | 3.28 | 0.68 | ||