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.
| SSB | SSB-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -33.98 | -2.1365 | -34.56 | -2.7183 |
| 2 | 2.72 | 2.7793 | 3.08 | 3.1380 |
| 3 | 40.82 | 3.5454 | 41.00 | 3.7328 |
| 4 | -20.46 | -1.5173 | -21.91 | -2.9692 |
| 5 | -41.13 | 7.1406 | -42.20 | 6.0726 |
| 6 | -42.16 | 2.8969 | -46.15 | -1.0938 |
| 7 | -32.68 | -8.2760 | -33.29 | -8.8942 |
| 8 | 40.20 | -0.2044 | 39.76 | -0.6396 |
| 9 | -16.65 | -2.0481 | -18.68 | -4.0816 |
| 10 | 23.42 | 4.6238 | 22.26 | 3.4608 |
| 11 | -25.83 | 4.9655 | -29.70 | 1.0992 |
| 12 | 20.79 | 3.1854 | 20.33 | 2.7269 |
| MD | 1.25 | -0.01 | ||
| MAD | 3.61 | 3.39 | ||
| RMSD | 4.24 | 4.03 | ||