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 | -27.02 | 4.8199 | -31.71 | 0.1306 |
| 2 | -3.95 | -3.8899 | -0.77 | -0.7052 |
| 3 | 34.35 | -2.9203 | 36.30 | -0.9663 |
| 4 | -9.38 | 9.5599 | -18.14 | 0.8034 |
| 5 | -40.76 | 7.5140 | -44.91 | 3.3614 |
| 6 | -21.24 | 23.8192 | -41.07 | 3.9897 |
| 7 | -23.28 | 1.1214 | -26.53 | -2.1335 |
| 8 | 43.26 | 2.8636 | 39.09 | -1.3105 |
| 9 | -9.04 | 5.5590 | -14.61 | -0.0112 |
| 10 | 28.61 | 9.8076 | 21.50 | 2.7045 |
| 11 | -14.96 | 15.8421 | -28.39 | 2.4087 |
| 12 | 22.20 | 4.5972 | 18.84 | 1.2388 |
| MD | 6.56 | 0.79 | ||
| MAD | 7.69 | 1.65 | ||
| RMSD | 9.88 | 2.05 | ||