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 | -6.06 | -6.1994 | -1.30 | -1.4407 |
| 2 | -3.27 | -4.1660 | -1.16 | -2.0558 |
| 3 | -5.95 | -7.0996 | 1.22 | 0.0694 |
| 4 | -4.41 | -5.1991 | -0.58 | -1.3692 |
| 5 | -5.28 | -6.5856 | 0.89 | -0.4155 |
| 6 | -2.00 | -3.8720 | -0.06 | -1.9336 |
| 7 | 0.23 | -2.1429 | 1.35 | -1.0195 |
| 8 | -5.04 | -7.1145 | 1.57 | -0.4989 |
| 9 | -2.95 | -5.4598 | 1.22 | -1.2862 |
| 10 | -3.01 | -5.0515 | 0.75 | -1.2862 |
| MD | -5.29 | -1.12 | ||
| MAD | 5.29 | 1.14 | ||
| RMSD | 5.50 | 1.29 | ||