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 | 0.89 | 0.0571 | 0.76 | -0.0706 |
| 2 | 2.26 | -0.3409 | 2.83 | 0.2279 |
| 3 | 3.10 | -0.2718 | 3.52 | 0.1535 |
| 4 | 4.20 | -0.6685 | 4.66 | -0.2088 |
| 5 | 4.43 | -0.7453 | 4.96 | -0.2204 |
| 6 | 4.44 | -0.0318 | 4.61 | 0.1432 |
| 7 | 4.54 | -0.1403 | 4.75 | 0.0697 |
| 8 | 5.47 | -1.2183 | 6.22 | -0.4685 |
| 9 | 5.81 | -0.9424 | 6.59 | -0.1621 |
| 10 | 5.54 | -0.5445 | 6.08 | 0.0038 |
| 11 | 5.60 | -0.4514 | 6.13 | 0.0841 |
| 12 | 6.14 | -0.0257 | 6.25 | 0.0771 |
| 13 | 5.90 | -0.8498 | 6.58 | -0.1652 |
| 14 | 5.96 | -0.7500 | 6.47 | -0.2422 |
| 15 | 0.28 | 0.0119 | 0.17 | -0.1043 |
| 16 | 6.83 | 0.9125 | 4.80 | -1.1151 |
| 17 | 5.75 | 0.4602 | 3.81 | -1.4813 |
| MD | -0.33 | -0.20 | ||
| MAD | 0.50 | 0.29 | ||
| RMSD | 0.61 | 0.48 | ||