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.
| oTPSS | oTPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 170.91 | 3.1107 | 171.03 | 3.2258 |
| 2 | 199.84 | 6.4391 | 200.16 | 6.7608 |
| 3 | 217.73 | 8.0301 | 218.05 | 8.3543 |
| 4 | 229.21 | 9.5089 | 229.54 | 9.8360 |
| 5 | 212.36 | 0.4594 | 212.39 | 0.4945 |
| 6 | 172.93 | 1.3307 | 172.95 | 1.3509 |
| 7 | 160.83 | 3.4299 | 160.93 | 3.5268 |
| 8 | 159.28 | 2.4816 | 159.59 | 2.7869 |
| 9 | 193.16 | 0.4643 | 193.56 | 0.8586 |
| 10 | 175.82 | 1.6191 | 175.91 | 1.7074 |
| 11 | 139.77 | 1.9689 | 139.80 | 2.0025 |
| 12 | 108.09 | 1.7887 | 108.09 | 1.7889 |
| MD | 3.39 | 3.56 | ||
| MAD | 3.39 | 3.56 | ||
| RMSD | 4.43 | 4.62 | ||