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 | -51.24 | -7.4380 | -53.03 | -9.2346 |
| 2 | -71.32 | -12.0184 | -72.43 | -13.1310 |
| 3 | -33.59 | -3.5855 | -35.68 | -5.6770 |
| 4 | -41.58 | -8.4790 | -42.98 | -9.8785 |
| 5 | -40.50 | -3.9988 | -43.01 | -6.5076 |
| 6 | -56.60 | -8.4047 | -58.36 | -10.1568 |
| 7 | -10.85 | 3.5517 | -14.15 | 0.2492 |
| 8 | -13.18 | 3.0227 | -16.23 | -0.0339 |
| 9 | -13.66 | 3.5449 | -17.04 | 0.1574 |
| 10 | -16.31 | 2.8855 | -19.45 | -0.2532 |
| 11 | -30.40 | 1.1974 | -34.02 | -2.4157 |
| 12 | -31.40 | 0.6997 | -34.95 | -2.8461 |
| 13 | -32.99 | 1.1056 | -36.70 | -2.5996 |
| 14 | -33.93 | 0.4653 | -37.54 | -3.1445 |
| MD | -1.96 | -4.68 | ||
| MAD | 4.31 | 4.73 | ||
| RMSD | 5.46 | 6.35 | ||