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.
| TPSS | TPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.18 | -1.4682 | 1.16 | -0.1336 |
| 2 | 1.74 | -0.6794 | 2.71 | 0.2899 |
| 3 | 0.05 | -1.3509 | 1.25 | -0.1470 |
| 4 | -0.06 | -0.9067 | 0.82 | -0.0297 |
| 5 | -0.03 | -1.1869 | 1.02 | -0.1442 |
| 6 | 0.12 | -1.2962 | 1.14 | -0.2757 |
| 7 | 0.40 | -0.2886 | 0.98 | 0.2883 |
| 8 | -0.50 | -1.8227 | 1.03 | -0.2911 |
| 9 | -0.13 | -0.8061 | 0.81 | 0.1343 |
| 10 | -0.05 | -0.4921 | 0.43 | -0.0149 |
| 11 | -0.32 | -1.1164 | 0.90 | 0.0969 |
| 12 | -0.35 | -1.3863 | 1.16 | 0.1202 |
| 13 | -0.48 | -1.7686 | 1.27 | -0.0189 |
| 14 | -0.15 | -0.8527 | 0.92 | 0.2157 |
| 15 | -0.34 | -1.6392 | 0.86 | -0.4409 |
| 16 | 1.27 | -0.4261 | 1.79 | 0.0922 |
| 17 | 0.44 | -0.7031 | 1.19 | 0.0539 |
| 18 | 1.69 | -0.5106 | 2.47 | 0.2680 |
| 19 | 1.52 | -0.5524 | 2.44 | 0.3718 |
| 20 | 0.98 | -0.6559 | 2.04 | 0.4000 |
| 21 | 2.23 | -0.5671 | 3.24 | 0.4408 |
| 22 | -0.40 | -0.9753 | 0.60 | 0.0175 |
| 23 | 0.24 | -0.4441 | 0.77 | 0.0881 |
| 24 | -0.30 | -0.8007 | 0.38 | -0.1224 |
| 25 | 0.13 | -1.1104 | 1.11 | -0.1328 |
| 26 | 0.07 | -1.1693 | 1.14 | -0.1013 |
| 27 | -0.01 | -0.8545 | 1.12 | 0.2773 |
| 28 | 2.97 | -0.3243 | 4.02 | 0.7315 |
| MD | -0.93 | 0.07 | ||
| MAD | 0.93 | 0.20 | ||
| RMSD | 1.03 | 0.26 | ||