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 | 28.50 | -12.0923 | 35.82 | -4.7747 |
| 2 | 10.80 | -0.8790 | 10.48 | -1.2048 |
| 3 | 31.70 | -3.2402 | 32.89 | -2.0483 |
| 4 | 27.68 | 1.7919 | 27.51 | 1.6241 |
| 5 | 11.93 | -6.8647 | 15.65 | -3.1370 |
| 6 | 36.55 | 18.2501 | 29.01 | 10.7077 |
| 7 | 17.09 | -5.2211 | 18.99 | -3.3171 |
| 8 | 3.42 | -4.4876 | 3.95 | -3.9586 |
| 9 | 35.95 | -2.1770 | 36.61 | -1.5220 |
| 10 | 0.25 | -0.7069 | 0.29 | -0.6677 |
| 11 | 29.61 | -5.4659 | 29.93 | -5.1464 |
| 12 | 3.50 | -1.7031 | 4.19 | -1.0142 |
| 13 | -1.60 | -5.4688 | -0.51 | -4.3792 |
| 14 | 24.12 | 1.5305 | 23.43 | 0.8421 |
| 15 | 8.55 | -2.5204 | 9.41 | -1.6598 |
| 16 | 14.20 | -11.8833 | 16.40 | -9.6766 |
| 17 | 15.77 | -1.2468 | 15.29 | -1.7299 |
| 18 | 5.10 | 0.5755 | 4.16 | -0.3622 |
| 19 | 6.67 | -6.7097 | 8.37 | -5.0131 |
| 20 | -10.88 | -11.3596 | -6.00 | -6.4813 |
| 21 | 19.44 | -8.1704 | 20.77 | -6.8417 |
| 22 | 12.50 | -3.5531 | 13.93 | -2.1216 |
| MD | -3.25 | -2.36 | ||
| MAD | 5.27 | 3.56 | ||
| RMSD | 6.95 | 4.52 | ||