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.
| OLYP | OLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 10.68 | -29.9091 | 31.17 | -9.4211 |
| 2 | 5.90 | -5.7778 | 4.77 | -6.9107 |
| 3 | 21.67 | -13.2743 | 29.16 | -5.7804 |
| 4 | 23.71 | -2.1794 | 24.19 | -1.6995 |
| 5 | 2.56 | -16.2340 | 13.02 | -5.7747 |
| 6 | 51.78 | 33.4782 | 37.47 | 19.1678 |
| 7 | 13.90 | -8.4070 | 19.03 | -3.2816 |
| 8 | 3.80 | -4.1078 | 6.53 | -1.3759 |
| 9 | 32.91 | -5.2173 | 35.03 | -3.1035 |
| 10 | 0.23 | -0.7292 | 0.43 | -0.5337 |
| 11 | 30.47 | -4.6148 | 31.38 | -3.6951 |
| 12 | 3.65 | -1.5524 | 6.63 | 1.4314 |
| 13 | -0.23 | -4.1006 | 2.20 | -1.6730 |
| 14 | 20.36 | -2.2298 | 20.47 | -2.1168 |
| 15 | 1.57 | -9.4969 | 4.76 | -6.3053 |
| 16 | 7.85 | -18.2264 | 14.40 | -11.6781 |
| 17 | 15.26 | -1.7559 | 15.97 | -1.0513 |
| 18 | 6.01 | 1.4925 | 4.88 | 0.3648 |
| 19 | -2.41 | -15.7869 | 4.33 | -9.0545 |
| 20 | -22.30 | -22.7802 | -12.25 | -12.7329 |
| 21 | 11.21 | -16.4010 | 15.33 | -12.2773 |
| 22 | 10.02 | -6.0328 | 13.59 | -2.4594 |
| MD | -6.99 | -3.63 | ||
| MAD | 10.17 | 5.54 | ||
| RMSD | 13.74 | 7.38 | ||