All results were obtained with the aug-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.
| LC-ωPBE | LC-ωPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 33.07 | 3.8722 | 33.07 | 3.8722 |
| 2 | 36.32 | 2.6234 | 36.32 | 2.6234 |
| 3 | 81.08 | 2.6806 | 81.08 | 2.6806 |
| 4 | 32.86 | 0.7644 | 32.86 | 0.7644 |
| 5 | 17.34 | 0.0374 | 17.34 | 0.0374 |
| 6 | 47.40 | -0.6022 | 47.40 | -0.6022 |
| 7 | 82.41 | -1.0943 | 82.41 | -1.0943 |
| 8 | 32.31 | 4.4097 | 32.31 | 4.4097 |
| 9 | 9.96 | -3.4445 | 9.94 | -3.4632 |
| 10 | -4.61 | -5.8089 | -4.63 | -5.8285 |
| 11 | 6.62 | -1.6750 | 6.63 | -1.6750 |
| 12 | 12.83 | -3.9688 | 12.83 | -3.9693 |
| 13 | 39.89 | -1.8108 | 39.89 | -1.8108 |
| 14 | 31.20 | 1.9002 | 31.20 | 1.9003 |
| 15 | 28.70 | 3.6020 | 28.71 | 3.6095 |
| 16 | 27.38 | -4.0166 | 27.35 | -4.0514 |
| 17 | 21.06 | -2.4420 | 21.06 | -2.4420 |
| 18 | 25.24 | -3.5632 | 25.24 | -3.5607 |
| 19 | 50.71 | -3.4938 | 50.71 | -3.4938 |
| 20 | 7.52 | -1.9843 | 7.52 | -1.9836 |
| 21 | 4.81 | 5.0083 | 4.81 | 5.0088 |
| 22 | 94.59 | 5.0859 | 94.59 | 5.0859 |
| 23 | 29.07 | 4.1688 | 29.07 | 4.1694 |
| 24 | 37.50 | -0.4961 | 37.51 | -0.4929 |
| 25 | 57.07 | 2.3745 | 57.19 | 2.4919 |
| MD | 0.09 | 0.09 | ||
| MAD | 2.84 | 2.84 | ||
| RMSD | 3.22 | 3.23 | ||