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.
| revPBE38 | revPBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.87 | 0.0431 | 0.73 | -0.1047 |
| 2 | 1.65 | -0.9459 | 2.38 | -0.2178 |
| 3 | 2.48 | -0.8920 | 3.03 | -0.3398 |
| 4 | 3.38 | -1.4875 | 4.03 | -0.8397 |
| 5 | 3.58 | -1.6011 | 4.31 | -0.8686 |
| 6 | 3.57 | -0.8980 | 3.89 | -0.5768 |
| 7 | 3.67 | -1.0140 | 4.04 | -0.6422 |
| 8 | 4.27 | -2.4165 | 5.19 | -1.4952 |
| 9 | 4.47 | -2.2827 | 5.47 | -1.2835 |
| 10 | 4.51 | -1.5682 | 5.33 | -0.7532 |
| 11 | 4.57 | -1.4803 | 5.36 | -0.6890 |
| 12 | 5.27 | -0.8990 | 5.31 | -0.8640 |
| 13 | 4.80 | -1.9514 | 5.69 | -1.0583 |
| 14 | 4.86 | -1.8477 | 5.41 | -1.3050 |
| 15 | 0.45 | 0.1824 | 0.25 | -0.0170 |
| 16 | 8.95 | 3.0307 | 6.11 | 0.1910 |
| 17 | 7.76 | 2.4651 | 5.06 | -0.2336 |
| MD | -0.80 | -0.65 | ||
| MAD | 1.47 | 0.68 | ||
| RMSD | 1.67 | 0.80 | ||