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 | -48.75 | 16.3295 | -47.77 | 17.3123 |
| 2 | -28.28 | -1.6401 | -26.09 | 0.5543 |
| 3 | -96.64 | 7.2724 | -96.60 | 7.3133 |
| 4 | -48.16 | 4.5758 | -50.30 | 2.4361 |
| 5 | -34.53 | -1.8802 | -33.74 | -1.0860 |
| 6 | -24.73 | 1.9996 | -23.62 | 3.1091 |
| 7 | -21.41 | -1.2998 | -22.20 | -2.0872 |
| 8 | -41.19 | -4.9469 | -40.96 | -4.7178 |
| 9 | -4.60 | -8.5685 | -4.95 | -8.9203 |
| 10 | -26.51 | -7.0039 | -27.32 | -7.8055 |
| 11 | -41.18 | -1.1477 | -42.40 | -2.3685 |
| 12 | -22.19 | 3.9286 | -27.38 | -1.2611 |
| 13 | -14.65 | 0.4048 | -14.64 | 0.4149 |
| 14 | -4.21 | -1.2062 | -4.19 | -1.1881 |
| 15 | -13.40 | 2.7011 | -13.48 | 2.6236 |
| 16 | 0.20 | 3.3955 | -0.30 | 2.9000 |
| 17 | -13.59 | -0.6944 | -13.18 | -0.2764 |
| 18 | -10.81 | -1.3103 | -10.62 | -1.1194 |
| 19 | -4.01 | 2.1893 | -4.49 | 1.7119 |
| 20 | -18.79 | -2.2876 | -17.54 | -1.0397 |
| 21 | -30.87 | 0.7318 | -30.87 | 0.7278 |
| 22 | 3.33 | -2.2681 | 3.82 | -1.7769 |
| 23 | -25.89 | -5.7879 | -25.11 | -5.0065 |
| 24 | -3.53 | -1.1274 | -3.52 | -1.1232 |
| 25 | -16.56 | -2.7612 | -16.20 | -2.4034 |
| 26 | -0.68 | -0.0788 | -0.66 | -0.0650 |
| 27 | -12.17 | 2.2311 | -12.55 | 1.8546 |
| 28 | -6.98 | 3.8242 | -8.18 | 2.6179 |
| 29 | -7.98 | -0.9773 | -6.92 | 0.0797 |
| 30 | -2.78 | 0.5159 | -2.56 | 0.7429 |
| MD | 0.17 | 0.07 | ||
| MAD | 3.17 | 2.89 | ||
| RMSD | 4.54 | 4.52 | ||