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 | 36.59 | 1.2492 | 36.62 | 1.2798 |
| 2 | 26.27 | -4.6454 | 24.15 | -6.7748 |
| 3 | 20.79 | -7.5073 | 21.56 | -6.7416 |
| 4 | 31.25 | -8.3053 | 29.48 | -10.0798 |
| 5 | 20.60 | -7.5762 | 20.79 | -7.3948 |
| 6 | 30.33 | -5.3112 | 25.19 | -10.4463 |
| 7 | 23.37 | 1.2281 | 10.59 | -11.5522 |
| 8 | 20.35 | 2.0871 | 7.07 | -11.1947 |
| 9 | 21.79 | 11.9906 | 4.22 | -5.5813 |
| 10 | 26.49 | 2.9387 | 26.72 | 3.1706 |
| 11 | 29.66 | 3.3551 | 22.35 | -3.9513 |
| 12 | 22.65 | 4.5501 | 14.96 | -3.1435 |
| 13 | 17.73 | 5.5319 | 9.24 | -2.9631 |
| 14 | 15.11 | 4.0122 | 7.42 | -3.6799 |
| 15 | 11.62 | 6.3207 | 3.77 | -1.5302 |
| 16 | 10.26 | 6.2564 | 2.01 | -1.9910 |
| 17 | 16.66 | 5.1600 | 7.06 | -4.4440 |
| 18 | 10.05 | 6.0545 | -0.55 | -4.5526 |
| 19 | 6.19 | 7.5889 | -3.48 | -2.0815 |
| 20 | 19.87 | 4.8834 | 6.55 | -8.4309 |
| 21 | 17.13 | 3.6029 | 4.23 | -9.2962 |
| 22 | 24.13 | 4.3215 | 12.43 | -7.3812 |
| 23 | 29.56 | 4.2034 | 16.96 | -8.3962 |
| 24 | 24.16 | 6.0614 | 10.88 | -7.2171 |
| 25 | 24.25 | 6.0548 | 10.34 | -7.8557 |
| 26 | 34.23 | 6.1576 | 20.55 | -7.5283 |
| MD | 2.70 | -5.76 | ||
| MAD | 5.27 | 6.10 | ||
| RMSD | 5.74 | 6.82 | ||