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.
| OPBE | OPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 35.55 | 6.3523 | 35.55 | 6.3523 |
| 2 | 32.84 | -0.8618 | 32.84 | -0.8618 |
| 3 | 79.34 | 0.9438 | 79.34 | 0.9438 |
| 4 | 34.98 | 2.8843 | 34.98 | 2.8843 |
| 5 | 16.61 | -0.6853 | 16.61 | -0.6853 |
| 6 | 46.43 | -1.5697 | 46.43 | -1.5697 |
| 7 | 82.46 | -1.0354 | 82.46 | -1.0354 |
| 8 | 34.38 | 6.4781 | 34.38 | 6.4786 |
| 9 | 11.01 | -2.3907 | 10.85 | -2.5497 |
| 10 | -0.66 | -1.8550 | -0.86 | -2.0603 |
| 11 | 6.30 | -2.0014 | 6.30 | -2.0013 |
| 12 | 14.96 | -1.8373 | 14.96 | -1.8442 |
| 13 | 40.39 | -1.3122 | 40.39 | -1.3123 |
| 14 | 32.35 | 3.0502 | 32.35 | 3.0521 |
| 15 | 28.73 | 3.6254 | 28.73 | 3.6289 |
| 16 | 27.25 | -4.1502 | 27.40 | -3.9955 |
| 17 | 20.97 | -2.5326 | 20.97 | -2.5320 |
| 18 | 26.09 | -2.7147 | 26.09 | -2.7062 |
| 19 | 51.24 | -2.9641 | 51.24 | -2.9640 |
| 20 | 0.14 | -9.3565 | 0.15 | -9.3482 |
| 21 | 2.86 | 3.0632 | 2.87 | 3.0692 |
| 22 | 82.27 | -7.2316 | 82.27 | -7.2314 |
| 23 | 27.51 | 2.6056 | 27.51 | 2.6123 |
| 24 | 32.38 | -5.6173 | 32.41 | -5.5880 |
| 25 | 54.20 | -0.4974 | 55.06 | 0.3586 |
| MD | -0.78 | -0.76 | ||
| MAD | 3.10 | 3.11 | ||
| RMSD | 3.82 | 3.82 | ||