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 | 171.86 | 4.0556 | 171.92 | 4.1235 |
| 2 | 199.16 | 5.7624 | 199.34 | 5.9385 |
| 3 | 216.45 | 6.7493 | 216.63 | 6.9311 |
| 4 | 227.39 | 7.6927 | 227.58 | 7.8791 |
| 5 | 214.24 | 2.3390 | 214.26 | 2.3595 |
| 6 | 174.30 | 2.6968 | 174.31 | 2.7085 |
| 7 | 161.83 | 4.4253 | 161.88 | 4.4828 |
| 8 | 156.90 | 0.1037 | 157.04 | 0.2443 |
| 9 | 194.43 | 1.7339 | 194.65 | 1.9547 |
| 10 | 175.85 | 1.6545 | 175.91 | 1.7058 |
| 11 | 139.30 | 1.4956 | 139.32 | 1.5152 |
| 12 | 106.98 | 0.6762 | 106.98 | 0.6763 |
| MD | 3.28 | 3.38 | ||
| MAD | 3.28 | 3.38 | ||
| RMSD | 4.03 | 4.13 | ||