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 | 0.79 | -2.3805 | 2.99 | -0.1760 |
| 2 | 2.90 | -2.1226 | 4.86 | -0.1556 |
| 3 | 11.56 | -7.2393 | 17.06 | -1.7384 |
| 4 | 8.86 | -7.2615 | 14.65 | -1.4715 |
| 5 | 12.29 | -8.4006 | 18.90 | -1.7917 |
| 6 | 8.96 | -8.0412 | 16.32 | -0.6832 |
| 7 | 7.65 | -9.0915 | 15.45 | -1.2872 |
| 8 | -0.76 | -1.2870 | 0.56 | 0.0270 |
| 9 | -2.13 | -3.6340 | 1.80 | 0.2991 |
| 10 | -2.29 | -3.7447 | 1.28 | -0.1728 |
| 11 | -7.37 | -9.9924 | 1.71 | -0.9058 |
| 12 | -6.62 | -10.8220 | 3.35 | -0.8546 |
| 13 | -5.10 | -14.8357 | 9.31 | -0.4273 |
| 14 | -10.17 | -14.7580 | 3.05 | -1.5357 |
| 15 | -10.20 | -21.8587 | 9.86 | -1.7982 |
| 16 | -0.06 | -1.5710 | 1.72 | 0.2060 |
| 17 | -0.26 | -3.5506 | 3.74 | 0.4529 |
| 18 | -1.34 | -3.6551 | 2.47 | 0.1521 |
| 19 | -0.36 | -4.9091 | 4.98 | 0.4326 |
| 20 | -3.24 | -5.9475 | 2.68 | -0.0259 |
| 21 | -2.49 | -8.1051 | 5.90 | 0.2785 |
| 22 | -1.03 | -8.1176 | 6.32 | -0.7678 |
| MD | -7.33 | -0.54 | ||
| MAD | 7.33 | 0.71 | ||
| RMSD | 8.83 | 0.93 | ||