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 | 33.26 | -2.0823 | 33.20 | -2.1450 |
| 2 | 29.32 | -1.5956 | 26.81 | -4.1124 |
| 3 | 24.00 | -4.2963 | 24.74 | -3.5564 |
| 4 | 35.11 | -4.4494 | 32.88 | -6.6799 |
| 5 | 23.62 | -4.5599 | 23.76 | -4.4209 |
| 6 | 33.17 | -2.4738 | 27.92 | -7.7155 |
| 7 | 28.15 | 6.0102 | 15.19 | -6.9497 |
| 8 | 25.83 | 7.5709 | 12.43 | -5.8312 |
| 9 | 27.01 | 17.2071 | 9.68 | -0.1237 |
| 10 | 21.54 | -2.0090 | 22.18 | -1.3651 |
| 11 | 30.93 | 4.6339 | 23.11 | -3.1903 |
| 12 | 24.62 | 6.5168 | 16.46 | -1.6359 |
| 13 | 20.12 | 7.9239 | 11.40 | -0.8022 |
| 14 | 16.48 | 5.3767 | 8.53 | -2.5692 |
| 15 | 13.31 | 8.0075 | 5.27 | -0.0253 |
| 16 | 12.56 | 8.5601 | 4.27 | 0.2674 |
| 17 | 19.61 | 8.1109 | 9.79 | -1.7064 |
| 18 | 13.52 | 9.5156 | 2.76 | -1.2434 |
| 19 | 8.79 | 10.1925 | -0.81 | 0.5860 |
| 20 | 25.65 | 10.6663 | 12.18 | -2.8028 |
| 21 | 23.90 | 10.3746 | 10.75 | -2.7794 |
| 22 | 30.48 | 10.6759 | 18.56 | -1.2459 |
| 23 | 36.34 | 10.9820 | 23.53 | -1.8223 |
| 24 | 30.43 | 12.3241 | 16.65 | -1.4556 |
| 25 | 30.30 | 12.1112 | 16.26 | -1.9316 |
| 26 | 40.53 | 12.4590 | 26.56 | -1.5167 |
| MD | 6.07 | -2.57 | ||
| MAD | 7.72 | 2.63 | ||
| RMSD | 8.61 | 3.37 | ||