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 | 32.36 | -2.9789 | 32.29 | -3.0512 |
| 2 | 27.23 | -3.6884 | 26.55 | -4.3670 |
| 3 | 24.28 | -4.0194 | 24.20 | -4.0987 |
| 4 | 34.77 | -4.7931 | 34.52 | -5.0380 |
| 5 | 24.94 | -3.2436 | 25.13 | -3.0489 |
| 6 | 29.26 | -6.3832 | 27.93 | -7.7123 |
| 7 | 19.41 | -2.7251 | 15.41 | -6.7289 |
| 8 | 16.78 | -1.4764 | 12.51 | -5.7457 |
| 9 | 15.77 | 5.9673 | 9.46 | -0.3416 |
| 10 | 20.66 | -2.8922 | 20.54 | -3.0091 |
| 11 | 22.60 | -3.6992 | 20.70 | -5.5986 |
| 12 | 16.43 | -1.6680 | 14.34 | -3.7626 |
| 13 | 12.65 | 0.4513 | 10.11 | -2.0879 |
| 14 | 9.15 | -1.9467 | 6.80 | -4.3003 |
| 15 | 5.69 | 0.3886 | 3.20 | -2.0987 |
| 16 | 5.12 | 1.1243 | 2.37 | -1.6304 |
| 17 | 11.09 | -0.4084 | 8.12 | -3.3816 |
| 18 | 5.11 | 1.1144 | 1.84 | -2.1568 |
| 19 | 0.70 | 2.0979 | -2.73 | -1.3255 |
| 20 | 16.73 | 1.7474 | 12.49 | -2.4978 |
| 21 | 14.65 | 1.1220 | 10.51 | -3.0188 |
| 22 | 22.76 | 2.9483 | 19.05 | -0.7568 |
| 23 | 28.57 | 3.2140 | 24.59 | -0.7667 |
| 24 | 20.99 | 2.8905 | 17.05 | -1.0559 |
| 25 | 20.95 | 2.7558 | 16.63 | -1.5672 |
| 26 | 31.85 | 3.7776 | 27.65 | -0.4245 |
| MD | -0.40 | -3.06 | ||
| MAD | 2.67 | 3.06 | ||
| RMSD | 3.09 | 3.62 | ||