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 | -2.10 | -3.3897 | 1.18 | -0.1104 |
| 2 | -0.34 | -2.7609 | 2.16 | -0.2619 |
| 3 | -1.79 | -3.1921 | 1.23 | -0.1717 |
| 4 | -1.13 | -1.9813 | 0.91 | 0.0606 |
| 5 | -1.49 | -2.6465 | 1.07 | -0.0915 |
| 6 | -2.16 | -3.5835 | 0.77 | -0.6503 |
| 7 | -0.34 | -1.0302 | 0.69 | -0.0005 |
| 8 | -2.59 | -3.9126 | 0.89 | -0.4346 |
| 9 | -1.18 | -1.8604 | 0.70 | 0.0246 |
| 10 | -0.60 | -1.0411 | 0.13 | -0.3117 |
| 11 | -1.35 | -2.1528 | 1.00 | 0.2011 |
| 12 | -1.65 | -2.6913 | 1.39 | 0.3459 |
| 13 | -2.57 | -3.8560 | 1.43 | 0.1405 |
| 14 | -1.31 | -2.0136 | 0.84 | 0.1417 |
| 15 | -2.73 | -4.0310 | 0.54 | -0.7616 |
| 16 | -0.10 | -1.7994 | 1.29 | -0.4128 |
| 17 | -0.80 | -1.9390 | 0.96 | -0.1780 |
| 18 | -0.10 | -2.3005 | 1.93 | -0.2696 |
| 19 | -0.36 | -2.4284 | 1.93 | -0.1366 |
| 20 | -1.02 | -2.6555 | 1.54 | -0.1012 |
| 21 | -0.67 | -3.4689 | 1.94 | -0.8604 |
| 22 | -1.59 | -2.1666 | 0.68 | 0.0990 |
| 23 | -0.50 | -1.1826 | 0.58 | -0.0984 |
| 24 | -1.12 | -1.6186 | 0.43 | -0.0671 |
| 25 | -1.50 | -2.7384 | 0.89 | -0.3526 |
| 26 | -1.61 | -2.8533 | 0.93 | -0.3085 |
| 27 | -1.33 | -2.1709 | 0.99 | 0.1510 |
| 28 | 0.02 | -3.2686 | 2.75 | -0.5423 |
| MD | -2.53 | -0.18 | ||
| MAD | 2.53 | 0.26 | ||
| RMSD | 2.66 | 0.34 | ||