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 | 19.96 | -20.6280 | 27.86 | -12.7285 |
| 2 | 6.55 | -5.1324 | 6.23 | -5.4494 |
| 3 | 24.38 | -10.5586 | 25.74 | -9.1959 |
| 4 | 21.88 | -4.0087 | 21.72 | -4.1661 |
| 5 | 7.44 | -11.3529 | 11.48 | -7.3077 |
| 6 | 50.31 | 32.0100 | 41.82 | 23.5219 |
| 7 | 15.54 | -6.7675 | 17.33 | -4.9792 |
| 8 | 2.20 | -5.7054 | 2.86 | -5.0538 |
| 9 | 31.07 | -7.0621 | 31.83 | -6.3002 |
| 10 | 0.46 | -0.5036 | 0.39 | -0.5684 |
| 11 | 28.37 | -6.7142 | 28.61 | -6.4749 |
| 12 | 3.50 | -1.6965 | 4.18 | -1.0190 |
| 13 | -1.92 | -5.7899 | -0.76 | -4.6332 |
| 14 | 22.32 | -0.2689 | 21.43 | -1.1639 |
| 15 | 1.58 | -9.4899 | 2.61 | -8.4620 |
| 16 | 10.54 | -15.5409 | 12.87 | -13.2093 |
| 17 | 17.73 | 0.7057 | 17.20 | 0.1779 |
| 18 | 4.66 | 0.1383 | 3.58 | -0.9363 |
| 19 | -0.53 | -13.9101 | 1.30 | -12.0770 |
| 20 | -16.10 | -16.5848 | -10.85 | -11.3338 |
| 21 | 13.64 | -13.9720 | 15.12 | -12.4938 |
| 22 | 11.38 | -4.6739 | 12.86 | -3.1876 |
| MD | -5.80 | -4.87 | ||
| MAD | 8.78 | 7.02 | ||
| RMSD | 11.60 | 8.90 | ||