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 | 0.85 | 0.0228 | 0.76 | -0.0749 |
| 2 | 2.08 | -0.5179 | 2.51 | -0.0942 |
| 3 | 2.88 | -0.4922 | 3.19 | -0.1769 |
| 4 | 4.11 | -0.7624 | 4.49 | -0.3806 |
| 5 | 4.36 | -0.8173 | 4.81 | -0.3672 |
| 6 | 4.22 | -0.2528 | 4.36 | -0.1147 |
| 7 | 4.34 | -0.3390 | 4.51 | -0.1685 |
| 8 | 5.42 | -1.2661 | 6.03 | -0.6617 |
| 9 | 5.59 | -1.1589 | 6.25 | -0.4993 |
| 10 | 5.34 | -0.7354 | 5.77 | -0.3075 |
| 11 | 5.38 | -0.6704 | 5.80 | -0.2524 |
| 12 | 5.88 | -0.2897 | 6.02 | -0.1522 |
| 13 | 5.79 | -0.9622 | 6.38 | -0.3744 |
| 14 | 5.74 | -0.9693 | 6.17 | -0.5357 |
| 15 | 0.21 | -0.0612 | 0.13 | -0.1439 |
| 16 | 7.54 | 1.6232 | 6.03 | 0.1089 |
| 17 | 6.19 | 0.8951 | 4.78 | -0.5082 |
| MD | -0.40 | -0.28 | ||
| MAD | 0.70 | 0.29 | ||
| RMSD | 0.81 | 0.34 | ||