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 | 0.90 | 0.0720 | 0.73 | -0.1048 |
| 2 | 1.57 | -1.0300 | 3.50 | 0.9013 |
| 3 | 2.47 | -0.9025 | 4.19 | 0.8175 |
| 4 | 2.42 | -2.4495 | 4.85 | -0.0170 |
| 5 | 2.54 | -2.6363 | 5.12 | -0.0585 |
| 6 | 3.30 | -1.1662 | 5.10 | 0.6271 |
| 7 | 3.18 | -1.5035 | 5.12 | 0.4395 |
| 8 | 2.33 | -4.3616 | 5.69 | -0.9988 |
| 9 | 2.76 | -3.9924 | 6.25 | -0.5009 |
| 10 | 3.50 | -2.5777 | 6.16 | 0.0806 |
| 11 | 3.76 | -2.2905 | 6.33 | 0.2805 |
| 12 | 5.02 | -1.1524 | 6.41 | 0.2384 |
| 13 | 3.01 | -3.7362 | 6.06 | -0.6864 |
| 14 | 3.33 | -3.3790 | 5.79 | -0.9178 |
| 15 | 1.15 | 0.8790 | 0.43 | 0.1575 |
| 16 | 11.60 | 5.6823 | 4.90 | -1.0218 |
| 17 | 10.03 | 4.7435 | 4.37 | -0.9200 |
| MD | -1.16 | -0.10 | ||
| MAD | 2.50 | 0.52 | ||
| RMSD | 2.95 | 0.63 | ||