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.
| TPSS0 | TPSS0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.40 | -0.7737 | 3.14 | -0.0301 |
| 2 | 4.77 | -0.2513 | 5.36 | 0.3400 |
| 3 | 18.61 | -0.1854 | 20.46 | 1.6573 |
| 4 | 14.83 | -1.2919 | 16.89 | 0.7723 |
| 5 | 18.66 | -2.0297 | 21.40 | 0.7110 |
| 6 | 14.70 | -2.3010 | 17.94 | 0.9404 |
| 7 | 13.72 | -3.0242 | 17.23 | 0.4904 |
| 8 | -0.15 | -0.6792 | 0.65 | 0.1216 |
| 9 | -0.15 | -1.6546 | 1.54 | 0.0422 |
| 10 | -0.30 | -1.7481 | 1.57 | 0.1233 |
| 11 | -2.62 | -5.2388 | 2.46 | -0.1622 |
| 12 | -1.43 | -5.6253 | 3.77 | -0.4310 |
| 13 | 2.08 | -7.6622 | 9.69 | -0.0539 |
| 14 | -3.23 | -7.8170 | 3.91 | -0.6782 |
| 15 | 0.60 | -11.0563 | 10.92 | -0.7402 |
| 16 | 0.98 | -0.5253 | 1.86 | 0.3523 |
| 17 | 1.97 | -1.3243 | 3.89 | 0.6028 |
| 18 | 0.70 | -1.6170 | 2.67 | 0.3481 |
| 19 | 2.86 | -1.6876 | 5.06 | 0.5069 |
| 20 | -0.15 | -2.8649 | 2.94 | 0.2262 |
| 21 | 1.70 | -3.9241 | 5.83 | 0.2110 |
| 22 | 3.51 | -3.5803 | 7.05 | -0.0442 |
| MD | -3.04 | 0.24 | ||
| MAD | 3.04 | 0.44 | ||
| RMSD | 4.11 | 0.58 | ||