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 | 78.47 | 21.0309 | 78.47 | 21.0343 |
| 2 | 41.53 | 6.1916 | 43.21 | 7.8723 |
| 3 | 51.81 | 14.5596 | 53.12 | 15.8720 |
| 4 | 36.00 | 0.7215 | 39.34 | 4.0637 |
| 5 | 22.00 | -0.5651 | 24.14 | 1.5680 |
| 6 | 17.86 | 18.8689 | 17.28 | 18.2863 |
| 7 | 1.65 | 0.5706 | 2.44 | 1.3637 |
| 8 | 4.80 | -4.6971 | 4.94 | -4.5573 |
| 9 | 14.54 | 4.0425 | 15.84 | 5.3420 |
| 10 | 70.53 | 0.9654 | 73.44 | 3.8764 |
| 11 | 129.66 | 35.2986 | 129.79 | 35.4340 |
| MD | 8.82 | 10.01 | ||
| MAD | 9.77 | 10.84 | ||
| RMSD | 14.57 | 14.87 | ||