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.
| PBE38 | PBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.80 | -0.3726 | 3.37 | 0.2048 |
| 2 | 5.09 | 0.0702 | 5.55 | 0.5286 |
| 3 | 19.57 | 0.7668 | 20.95 | 2.1505 |
| 4 | 15.79 | -0.3260 | 17.37 | 1.2544 |
| 5 | 19.75 | -0.9432 | 21.91 | 1.2202 |
| 6 | 15.65 | -1.3531 | 18.19 | 1.1936 |
| 7 | 14.81 | -1.9270 | 17.56 | 0.8231 |
| 8 | 0.01 | -0.5216 | 0.60 | 0.0659 |
| 9 | 0.38 | -1.1180 | 1.66 | 0.1580 |
| 10 | 0.16 | -1.2911 | 1.65 | 0.1990 |
| 11 | -1.67 | -4.2877 | 2.27 | -0.3484 |
| 12 | -0.35 | -4.5516 | 3.61 | -0.5866 |
| 13 | 3.76 | -5.9847 | 9.58 | -0.1582 |
| 14 | -1.96 | -6.5497 | 3.58 | -1.0124 |
| 15 | 2.75 | -8.9113 | 10.69 | -0.9744 |
| 16 | 1.26 | -0.2511 | 1.94 | 0.4274 |
| 17 | 2.50 | -0.7947 | 3.96 | 0.6742 |
| 18 | 1.20 | -1.1200 | 2.74 | 0.4182 |
| 19 | 3.58 | -0.9740 | 5.31 | 0.7564 |
| 20 | 0.53 | -2.1780 | 3.01 | 0.3042 |
| 21 | 2.61 | -3.0141 | 5.88 | 0.2589 |
| 22 | 4.52 | -2.5724 | 7.31 | 0.2218 |
| MD | -2.19 | 0.35 | ||
| MAD | 2.27 | 0.63 | ||
| RMSD | 3.24 | 0.80 | ||