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 | 1.90 | -3.1054 | 3.76 | -1.2467 |
| 2 | 5.69 | -10.1140 | 11.96 | -3.8356 |
| 3 | 13.05 | -14.3508 | 21.66 | -5.7432 |
| 4 | 18.10 | -17.7990 | 28.39 | -7.5127 |
| 5 | 16.05 | -29.9522 | 36.52 | -9.4790 |
| 6 | 17.26 | -28.5374 | 36.09 | -9.7096 |
| 7 | 20.46 | -24.8417 | 35.82 | -9.4830 |
| 8 | 22.83 | -21.4657 | 34.85 | -9.4492 |
| 9 | 29.15 | -43.4482 | 57.64 | -14.9615 |
| 10 | 29.13 | -43.4662 | 57.63 | -14.9672 |
| 11 | 92.06 | -108.0399 | 159.18 | -40.9206 |
| 12 | 72.31 | -140.2943 | 163.15 | -49.4504 |
| 13 | 77.60 | -137.3956 | 163.82 | -51.1771 |
| 14 | 82.11 | -135.7918 | 165.32 | -52.5845 |
| 15 | 32.80 | -0.7027 | 35.01 | 1.5069 |
| 16 | 51.85 | -5.0523 | 56.22 | -0.6816 |
| 17 | 67.25 | -9.2452 | 73.74 | -2.7585 |
| 18 | 88.40 | -29.3962 | 108.98 | -8.8225 |
| 19 | 92.96 | -21.9380 | 107.71 | -7.1938 |
| 20 | 25.27 | -1.3340 | 26.82 | 0.2182 |
| 21 | 42.72 | -5.6779 | 46.15 | -2.2456 |
| 22 | 57.42 | -10.1806 | 63.62 | -3.9777 |
| 23 | 65.15 | -19.6550 | 78.40 | -6.4012 |
| 24 | 63.20 | -21.6032 | 78.66 | -6.1425 |
| 25 | 69.89 | -30.8146 | 92.54 | -8.1613 |
| 26 | 78.68 | -37.0210 | 105.41 | -10.2863 |
| 27 | 15.55 | -12.9542 | 21.93 | -6.5674 |
| MD | -35.71 | -12.67 | ||
| MAD | 35.71 | 12.80 | ||
| RMSD | 54.71 | 20.07 | ||