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 | -60.42 | 4.6557 |
| 2 | -24.71 | 1.9268 |
| 3 | -102.98 | 0.9252 |
| 4 | -52.53 | 0.2080 |
| 5 | -36.93 | -4.2844 |
| 6 | -28.60 | -1.8688 |
| 7 | -22.01 | -1.8984 |
| 8 | -39.99 | -3.7464 |
| 9 | -0.78 | -4.7483 |
| 10 | -22.68 | -3.1717 |
| 11 | -42.48 | -2.4501 |
| 12 | -28.99 | -2.8724 |
| 13 | -13.04 | 2.0115 |
| 14 | -1.31 | 1.6858 |
| 15 | -15.82 | 0.2791 |
| 16 | -4.40 | -1.2028 |
| 17 | -11.42 | 1.4819 |
| 18 | -9.15 | 0.3453 |
| 19 | -5.72 | 0.4830 |
| 20 | -15.85 | 0.6491 |
| 21 | -31.14 | 0.4562 |
| 22 | 5.40 | -0.2000 |
| 23 | -20.62 | -0.5241 |
| 24 | -1.00 | 1.4028 |
| 25 | -12.58 | 1.2211 |
| 26 | -0.32 | 0.2830 |
| 27 | -13.05 | 1.3545 |
| 28 | -8.61 | 2.1873 |
| 29 | -6.70 | 0.3038 |
| 30 | -2.26 | 1.0366 |
| MD | -0.14 | |
| MAD | 1.66 | |
| RMSD | 2.13 | |