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.
| M052X | M052X-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.57 | -0.7228 | 0.66 | -0.6339 |
| 2 | 2.95 | 0.5263 | 3.03 | 0.6078 |
| 3 | 0.99 | -0.4143 | 1.06 | -0.3391 |
| 4 | 0.43 | -0.4243 | 0.49 | -0.3627 |
| 5 | 0.57 | -0.5857 | 0.65 | -0.5143 |
| 6 | 0.79 | -0.6279 | 0.88 | -0.5413 |
| 7 | 0.32 | -0.3721 | 0.38 | -0.3086 |
| 8 | 0.90 | -0.4200 | 1.03 | -0.2900 |
| 9 | 0.02 | -0.6611 | 0.10 | -0.5759 |
| 10 | 0.20 | -0.2404 | 0.30 | -0.1440 |
| 11 | 0.44 | -0.3629 | 0.52 | -0.2798 |
| 12 | 0.55 | -0.4939 | 0.63 | -0.4149 |
| 13 | 0.65 | -0.6437 | 0.72 | -0.5689 |
| 14 | 0.09 | -0.6055 | 0.18 | -0.5206 |
| 15 | 0.87 | -0.4276 | 0.96 | -0.3388 |
| 16 | 1.68 | -0.0151 | 1.75 | 0.0469 |
| 17 | 0.68 | -0.4604 | 0.76 | -0.3831 |
| 18 | 1.84 | -0.3648 | 1.91 | -0.2934 |
| 19 | 1.72 | -0.3455 | 1.80 | -0.2698 |
| 20 | 1.12 | -0.5239 | 1.20 | -0.4436 |
| 21 | 3.32 | 0.5188 | 3.41 | 0.6119 |
| 22 | 0.19 | -0.3871 | 0.26 | -0.3197 |
| 23 | 0.40 | -0.2821 | 0.45 | -0.2272 |
| 24 | 0.10 | -0.4034 | 0.17 | -0.3317 |
| 25 | 1.16 | -0.0782 | 1.21 | -0.0268 |
| 26 | 1.01 | -0.2292 | 1.08 | -0.1627 |
| 27 | 0.33 | -0.5137 | 0.40 | -0.4378 |
| 28 | 3.56 | 0.2727 | 3.63 | 0.3441 |
| MD | -0.33 | -0.25 | ||
| MAD | 0.43 | 0.37 | ||
| RMSD | 0.46 | 0.40 | ||