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 | 0.88 | 0.0473 | 0.77 | -0.0573 |
| 2 | 1.93 | -0.6677 | 2.37 | -0.2342 |
| 3 | 2.76 | -0.6088 | 3.08 | -0.2918 |
| 4 | 3.51 | -1.3576 | 3.74 | -1.1262 |
| 5 | 3.74 | -1.4440 | 4.03 | -1.1540 |
| 6 | 3.83 | -0.6376 | 3.87 | -0.5992 |
| 7 | 3.75 | -0.9291 | 3.80 | -0.8841 |
| 8 | 4.21 | -2.4787 | 4.68 | -2.0134 |
| 9 | 4.34 | -2.4111 | 4.79 | -1.9602 |
| 10 | 4.45 | -1.6274 | 4.75 | -1.3258 |
| 11 | 4.67 | -1.3806 | 4.97 | -1.0776 |
| 12 | 5.24 | -0.9345 | 5.24 | -0.9341 |
| 13 | 4.52 | -2.2274 | 4.88 | -1.8651 |
| 14 | 4.42 | -2.2921 | 4.68 | -2.0255 |
| 15 | 0.64 | 0.3700 | 0.58 | 0.3078 |
| 16 | 8.94 | 3.0238 | 7.55 | 1.6257 |
| 17 | 7.41 | 2.1206 | 5.96 | 0.6747 |
| MD | -0.79 | -0.76 | ||
| MAD | 1.44 | 1.07 | ||
| RMSD | 1.67 | 1.24 | ||