All results were obtained with the aug-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.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 5.14 | 0.1306 | 5.58 | 0.5677 |
| 2 | 16.18 | 0.3758 | 17.53 | 1.7323 |
| 3 | 29.18 | 1.7771 | 31.44 | 4.0413 |
| 4 | 38.55 | 2.6511 | 41.34 | 5.4357 |
| 5 | 46.58 | 0.5837 | 52.20 | 6.1982 |
| 6 | 46.87 | 1.0720 | 52.21 | 6.4124 |
| 7 | 47.76 | 2.4550 | 52.02 | 6.7173 |
| 8 | 47.53 | 3.2346 | 50.74 | 6.4375 |
| 9 | 74.64 | 2.0439 | 83.16 | 10.5588 |
| 10 | 74.61 | 2.0071 | 83.12 | 10.5175 |
| 11 | 208.49 | 8.3930 | 229.13 | 29.0252 |
| 12 | 206.62 | -5.9773 | 234.99 | 22.3950 |
| 13 | 208.84 | -6.1586 | 235.94 | 20.9384 |
| 14 | 212.08 | -5.8197 | 238.29 | 20.3857 |
| 15 | 36.96 | 3.4594 | 37.49 | 3.9863 |
| 16 | 60.51 | 3.6149 | 61.62 | 4.7248 |
| 17 | 79.91 | 3.4063 | 81.67 | 5.1660 |
| 18 | 121.29 | 3.4853 | 127.22 | 9.4184 |
| 19 | 119.58 | 4.6830 | 123.82 | 8.9211 |
| 20 | 29.64 | 3.0377 | 29.95 | 3.3539 |
| 21 | 51.75 | 3.3457 | 52.54 | 4.1444 |
| 22 | 70.65 | 3.0463 | 72.37 | 4.7701 |
| 23 | 85.38 | 0.5752 | 89.06 | 4.2598 |
| 24 | 86.94 | 2.1443 | 91.17 | 6.3732 |
| 25 | 101.36 | 0.6554 | 107.29 | 6.5934 |
| 26 | 116.78 | 1.0756 | 124.23 | 8.5343 |
| 27 | 17.67 | -10.8273 | 19.38 | -9.1154 |
| MD | 1.05 | 7.87 | ||
| MAD | 3.19 | 8.55 | ||
| RMSD | 4.03 | 10.85 | ||