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 | 173.89 | 6.0885 | 173.94 | 6.1391 |
| 2 | 201.02 | 7.6220 | 201.19 | 7.7914 |
| 3 | 219.00 | 9.2956 | 219.17 | 9.4693 |
| 4 | 230.56 | 10.8557 | 230.73 | 11.0331 |
| 5 | 214.99 | 3.0915 | 215.01 | 3.1066 |
| 6 | 173.63 | 2.0272 | 173.64 | 2.0359 |
| 7 | 165.13 | 7.7341 | 165.18 | 7.7753 |
| 8 | 161.48 | 4.6806 | 161.62 | 4.8166 |
| 9 | 194.31 | 1.6115 | 194.48 | 1.7808 |
| 10 | 178.95 | 4.7537 | 178.99 | 4.7917 |
| 11 | 143.12 | 5.3181 | 143.13 | 5.3326 |
| 12 | 109.56 | 3.2561 | 109.56 | 3.2562 |
| MD | 5.53 | 5.61 | ||
| MAD | 5.53 | 5.61 | ||
| RMSD | 6.18 | 6.27 | ||