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 | 0.81 | 0.2166 | 0.65 | 0.0553 |
| 2 | 0.85 | 0.2396 | 0.67 | 0.0590 |
| 3 | 1.58 | 0.6168 | 1.07 | 0.1070 |
| 4 | 3.44 | 0.6238 | 2.97 | 0.1552 |
| 5 | 0.84 | 0.2481 | 0.64 | 0.0464 |
| 6 | 0.88 | 0.2713 | 0.67 | 0.0682 |
| 7 | 1.63 | 0.6929 | 1.04 | 0.1037 |
| 8 | 1.71 | 0.5341 | 1.29 | 0.1130 |
| 9 | 1.76 | 0.4538 | 1.39 | 0.0921 |
| 10 | 2.34 | 1.0894 | 1.41 | 0.1571 |
| 11 | 3.33 | 0.6960 | 2.77 | 0.1338 |
| 12 | 3.42 | 0.6754 | 2.89 | 0.1474 |
| 13 | 4.18 | 0.8951 | 3.47 | 0.1916 |
| 14 | 4.21 | 1.1249 | 3.24 | 0.1585 |
| 15 | 6.12 | 1.1984 | 5.16 | 0.2364 |
| MD | 0.64 | 0.12 | ||
| MAD | 0.64 | 0.12 | ||
| RMSD | 0.71 | 0.13 | ||