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.
| OPBE | OPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 23.44 | -17.1522 | 43.55 | 2.9608 |
| 2 | 9.25 | -2.4275 | 8.10 | -3.5839 |
| 3 | 35.05 | 0.1073 | 41.50 | 6.5625 |
| 4 | 31.72 | 5.8318 | 32.33 | 6.4364 |
| 5 | 8.93 | -9.8595 | 19.38 | 0.5893 |
| 6 | 35.91 | 17.6139 | 20.53 | 2.2260 |
| 7 | 13.44 | -8.8735 | 18.71 | -3.5977 |
| 8 | 6.98 | -0.9330 | 9.51 | 1.6036 |
| 9 | 30.97 | -7.1626 | 33.14 | -4.9914 |
| 10 | -0.24 | -1.1993 | -0.05 | -1.0054 |
| 11 | 31.47 | -3.6122 | 32.61 | -2.4652 |
| 12 | 5.40 | 0.2019 | 8.07 | 2.8658 |
| 13 | 3.95 | 0.0834 | 7.02 | 3.1470 |
| 14 | 21.06 | -1.5347 | 20.84 | -1.7541 |
| 15 | 13.20 | 2.1300 | 16.13 | 5.0599 |
| 16 | 7.99 | -18.0889 | 14.68 | -11.4005 |
| 17 | 9.80 | -7.2204 | 9.76 | -7.2594 |
| 18 | 7.14 | 2.6243 | 5.81 | 1.2901 |
| 19 | 9.39 | -3.9889 | 15.63 | 2.2491 |
| 20 | -16.45 | -16.9255 | -5.97 | -6.4542 |
| 21 | 17.65 | -9.9553 | 21.56 | -6.0542 |
| 22 | 9.44 | -6.6071 | 13.00 | -3.0464 |
| MD | -3.95 | -0.76 | ||
| MAD | 6.55 | 3.94 | ||
| RMSD | 8.86 | 4.68 | ||