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.
| ωB97X-D | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | -16.16 | -0.9571 |
| 2 | -1.03 | -2.9256 |
| 3 | 5.24 | -1.5563 |
| 4 | -2.37 | -9.3693 |
| 5 | -0.89 | -0.9897 |
| 6 | 0.38 | -1.0200 |
| 7 | -4.28 | -1.0830 |
| 8 | -2.31 | -1.0127 |
| 9 | -2.99 | -1.1901 |
| 10 | -19.21 | -1.7147 |
| 11 | -11.54 | -1.5421 |
| 12 | -10.20 | -1.5986 |
| 13 | -7.52 | -1.2228 |
| 14 | -7.56 | -1.2629 |
| 15 | -7.86 | -1.2551 |
| 16 | -7.75 | -1.3460 |
| 17 | -3.83 | -0.8321 |
| 18 | -5.31 | -1.4105 |
| 19 | -14.12 | -2.1186 |
| 20 | 3.78 | -0.9198 |
| 21 | -14.70 | -2.0955 |
| 22 | -12.70 | -1.5983 |
| 23 | -10.95 | -2.3451 |
| 24 | -14.87 | -2.0659 |
| 25 | -4.90 | -1.5974 |
| 26 | -5.38 | -1.4849 |
| 27 | -4.43 | -1.7305 |
| 28 | -7.43 | -1.5320 |
| 29 | -7.85 | -1.6452 |
| 30 | -5.90 | -1.6967 |
| 31 | -0.27 | -0.9670 |
| 32 | -12.56 | -1.7634 |
| 33 | -10.08 | -1.6790 |
| 34 | 1.39 | -1.3139 |
| 35 | -11.16 | -1.7620 |
| 36 | -1.11 | -1.1084 |
| 37 | -4.60 | -1.6979 |
| 38 | -26.66 | -4.1613 |
| 39 | -28.02 | -3.9175 |
| 40 | -29.86 | -4.4647 |
| 41 | -15.17 | -2.0737 |
| 42 | -9.33 | -2.9291 |
| 43 | -2.69 | -0.3898 |
| MD | -1.89 | |
| MAD | 1.89 | |
| RMSD | 2.37 | |