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 | 2.40 | -0.7709 | 3.18 | 0.0091 |
| 2 | 4.86 | -0.1567 | 5.48 | 0.4589 |
| 3 | 17.91 | -0.8937 | 19.91 | 1.1145 |
| 4 | 14.20 | -1.9176 | 16.42 | 0.2998 |
| 5 | 17.82 | -2.8681 | 20.74 | 0.0475 |
| 6 | 14.45 | -2.5477 | 17.92 | 0.9193 |
| 7 | 13.31 | -3.4253 | 17.11 | 0.3695 |
| 8 | -0.15 | -0.6793 | 0.76 | 0.2329 |
| 9 | -0.36 | -1.8601 | 1.56 | 0.0619 |
| 10 | -0.50 | -1.9467 | 1.52 | 0.0732 |
| 11 | -2.94 | -5.5578 | 2.59 | -0.0300 |
| 12 | -1.87 | -6.0713 | 3.84 | -0.3568 |
| 13 | 1.15 | -8.5898 | 9.46 | -0.2827 |
| 14 | -3.65 | -8.2372 | 4.12 | -0.4707 |
| 15 | -0.59 | -12.2482 | 10.66 | -0.9983 |
| 16 | 0.87 | -0.6429 | 1.82 | 0.3110 |
| 17 | 1.73 | -1.5634 | 3.82 | 0.5263 |
| 18 | 0.47 | -1.8544 | 2.58 | 0.2593 |
| 19 | 2.26 | -2.2894 | 4.57 | 0.0158 |
| 20 | -0.58 | -3.2851 | 2.69 | -0.0191 |
| 21 | 1.19 | -4.4323 | 5.60 | -0.0161 |
| 22 | 3.00 | -4.0901 | 6.81 | -0.2755 |
| MD | -3.45 | 0.10 | ||
| MAD | 3.45 | 0.32 | ||
| RMSD | 4.56 | 0.45 | ||