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.
| M062x | M062x-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 5.16 | 0.1470 | 5.18 | 0.1698 |
| 2 | 16.85 | 1.0488 | 16.91 | 1.1054 |
| 3 | 28.47 | 1.0709 | 28.62 | 1.2238 |
| 4 | 37.08 | 1.1807 | 37.40 | 1.4980 |
| 5 | 48.88 | 2.8814 | 49.30 | 3.3037 |
| 6 | 48.30 | 2.4967 | 48.69 | 2.8850 |
| 7 | 46.96 | 1.6616 | 47.38 | 2.0827 |
| 8 | 45.87 | 1.5651 | 46.30 | 2.0000 |
| 9 | 75.42 | 2.8158 | 76.30 | 3.7009 |
| 10 | 75.37 | 2.7686 | 76.25 | 3.6542 |
| 11 | 200.61 | 0.5075 | 204.61 | 4.5088 |
| 12 | 214.96 | 2.3569 | 218.68 | 6.0796 |
| 13 | 212.59 | -2.4055 | 216.81 | 1.8122 |
| 14 | 213.65 | -4.2455 | 217.97 | 0.0703 |
| 15 | 36.12 | 2.6187 | 36.14 | 2.6382 |
| 16 | 59.76 | 2.8621 | 59.85 | 2.9464 |
| 17 | 79.03 | 2.5253 | 79.21 | 2.7146 |
| 18 | 120.52 | 2.7223 | 121.30 | 3.5044 |
| 19 | 118.00 | 3.0978 | 118.57 | 3.6698 |
| 20 | 29.61 | 3.0114 | 29.62 | 3.0159 |
| 21 | 51.97 | 3.5699 | 52.03 | 3.6294 |
| 22 | 70.86 | 3.2565 | 71.01 | 3.4130 |
| 23 | 88.45 | 3.6520 | 88.67 | 3.8750 |
| 24 | 90.16 | 5.3612 | 90.32 | 5.5185 |
| 25 | 106.75 | 6.0527 | 107.06 | 6.3612 |
| 26 | 121.62 | 5.9212 | 122.16 | 6.4573 |
| 27 | 26.18 | -2.3196 | 26.09 | -2.4089 |
| MD | 2.08 | 2.94 | ||
| MAD | 2.75 | 3.12 | ||
| RMSD | 3.09 | 3.53 | ||