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 | 11.15 | -6.9864 | 9.70 | -8.4420 |
| 2 | 59.90 | -23.3159 | 57.47 | -25.7543 |
| 3 | 30.29 | -11.8905 | 29.88 | -12.2952 |
| 4 | 30.29 | -11.8905 | 29.88 | -12.2952 |
| 5 | 10.56 | -7.4416 | 10.35 | -7.6513 |
| 6 | 10.56 | -7.4416 | 10.35 | -7.6513 |
| 7 | 20.26 | -10.1229 | 19.72 | -10.6560 |
| 8 | 48.54 | -8.4829 | 45.81 | -11.2103 |
| 9 | -8.05 | -10.3177 | -8.77 | -11.0373 |
| 10 | 88.59 | -17.5901 | 87.83 | -18.3506 |
| 11 | -0.72 | -8.1453 | -3.52 | -10.9515 |
| 12 | 47.45 | -12.7210 | 46.78 | -13.3877 |
| 13 | -4.47 | -4.1258 | -7.62 | -7.2809 |
| 14 | -4.47 | -4.1258 | -7.62 | -7.2809 |
| 15 | 8.56 | -4.8232 | 7.99 | -5.3943 |
| 16 | 8.56 | -4.8232 | 7.99 | -5.3943 |
| 17 | 1.11 | -1.9861 | -3.25 | -6.3508 |
| 18 | 1.11 | -1.9861 | -3.25 | -6.3508 |
| 19 | 9.46 | -4.1543 | 7.93 | -5.6766 |
| 20 | 9.46 | -4.1543 | 7.93 | -5.6766 |
| 21 | -16.32 | -3.7751 | -19.84 | -7.2991 |
| 22 | 18.22 | -1.8949 | 13.90 | -6.2131 |
| 23 | 0.13 | -2.7643 | -0.50 | -3.3946 |
| 24 | 24.86 | -4.7639 | 23.12 | -6.5037 |
| 25 | -7.87 | -5.0913 | -12.09 | -9.3056 |
| 26 | 13.54 | -3.7915 | 10.11 | -7.2184 |
| 27 | 4.07 | -6.8942 | 2.45 | -8.5082 |
| 28 | 45.25 | -1.9473 | 43.41 | -3.7904 |
| 29 | 5.46 | -9.2269 | 4.55 | -10.1409 |
| 30 | 10.06 | -0.6583 | 9.50 | -1.2207 |
| 31 | -1.35 | -4.5174 | -2.52 | -5.6948 |
| 32 | 25.17 | 2.4865 | 24.79 | 2.1106 |
| 33 | 0.30 | -1.4246 | -2.28 | -3.9978 |
| 34 | 41.47 | -0.2768 | 40.12 | -1.6294 |
| 35 | 7.07 | 0.2184 | 1.89 | -4.9563 |
| 36 | 29.26 | -3.7103 | 29.27 | -3.6952 |
| 37 | 45.76 | -2.3999 | 46.36 | -1.7986 |
| 38 | 31.11 | -1.9951 | 31.73 | -1.3837 |
| 39 | -0.57 | -6.2673 | -1.67 | -7.3744 |
| 40 | 3.64 | -5.0611 | 2.51 | -6.1862 |
| 41 | -0.64 | -5.7446 | -2.14 | -7.2406 |
| 42 | 12.75 | -8.4456 | 11.34 | -9.8641 |
| 43 | 8.64 | -3.4566 | 6.25 | -5.8522 |
| 44 | 8.45 | -6.8521 | 6.55 | -8.7523 |
| 45 | 0.13 | -6.5666 | -2.25 | -8.9527 |
| 46 | 13.73 | -5.8722 | 10.92 | -8.6762 |
| 47 | 3.43 | -6.1707 | 2.77 | -6.8278 |
| 48 | 3.43 | -6.1707 | 2.77 | -6.8278 |
| 49 | -5.93 | -9.1279 | -8.67 | -11.8721 |
| 50 | 4.88 | -7.8176 | 1.95 | -10.7528 |
| 51 | -0.83 | -2.5340 | -4.11 | -5.8096 |
| 52 | 3.18 | -4.7233 | 0.38 | -7.5215 |
| 53 | -3.14 | -6.5362 | -5.74 | -9.1410 |
| 54 | 15.65 | -4.2486 | 11.80 | -8.1013 |
| 55 | -7.51 | -9.3089 | -8.61 | -10.4063 |
| 56 | 23.36 | -10.0407 | 22.27 | -11.1341 |
| 57 | 6.14 | -7.5617 | 4.28 | -9.4213 |
| 58 | 2.81 | -5.2936 | 0.46 | -7.6444 |
| 59 | -1.83 | -4.9341 | -3.05 | -6.1486 |
| 60 | 24.05 | 0.8538 | 22.06 | -1.1421 |
| 61 | 1.56 | -9.1446 | 0.39 | -10.3136 |
| 62 | 5.08 | -8.0172 | 3.91 | -9.1904 |
| 63 | -1.15 | -4.6512 | -2.73 | -6.2338 |
| 64 | 15.41 | -1.8900 | 13.47 | -3.8304 |
| 65 | -3.65 | -13.4525 | -4.76 | -14.5638 |
| 66 | -2.97 | -13.3738 | -4.10 | -14.4988 |
| 67 | 4.31 | -3.6868 | 1.33 | -6.6664 |
| 68 | 16.48 | -5.9179 | 13.88 | -8.5211 |
| 69 | 6.71 | -0.7891 | 2.78 | -4.7166 |
| 70 | 13.69 | -4.6134 | 10.97 | -7.3345 |
| 71 | 6.95 | -3.4478 | 3.66 | -6.7400 |
| 72 | 14.93 | -2.4705 | 10.58 | -6.8197 |
| 73 | 9.68 | -4.8182 | 6.65 | -7.8537 |
| 74 | 12.47 | -5.3341 | 9.20 | -8.5966 |
| 75 | 35.04 | -3.3624 | 32.88 | -5.5208 |
| 76 | 35.04 | -3.3624 | 32.88 | -5.5208 |
| MD | -5.78 | -7.71 | ||
| MAD | 5.87 | 7.77 | ||
| RMSD | 7.08 | 8.66 | ||