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 | 28.72 | -0.4764 | 28.72 | -0.4764 |
| 2 | 32.13 | -1.5739 | 32.13 | -1.5739 |
| 3 | 75.00 | -3.4014 | 75.00 | -3.4014 |
| 4 | 28.91 | -3.1868 | 28.91 | -3.1868 |
| 5 | 19.48 | 2.1819 | 19.48 | 2.1819 |
| 6 | 48.43 | 0.4286 | 48.43 | 0.4286 |
| 7 | 83.39 | -0.1124 | 83.39 | -0.1124 |
| 8 | 28.56 | 0.6575 | 28.56 | 0.6575 |
| 9 | 10.38 | -3.0193 | 10.38 | -3.0194 |
| 10 | -0.61 | -1.8084 | -0.61 | -1.8084 |
| 11 | 5.67 | -2.6290 | 5.67 | -2.6290 |
| 12 | 15.22 | -1.5813 | 15.22 | -1.5813 |
| 13 | 38.67 | -3.0315 | 38.67 | -3.0315 |
| 14 | 27.34 | -1.9613 | 27.34 | -1.9613 |
| 15 | 23.74 | -1.3584 | 23.74 | -1.3584 |
| 16 | 28.47 | -2.9335 | 28.47 | -2.9338 |
| 17 | 22.82 | -0.6769 | 22.82 | -0.6769 |
| 18 | 27.59 | -1.2150 | 27.59 | -1.2150 |
| 19 | 52.84 | -1.3632 | 52.84 | -1.3632 |
| 20 | 7.08 | -2.4154 | 7.08 | -2.4154 |
| 21 | 2.71 | 2.9089 | 2.71 | 2.9089 |
| 22 | 93.61 | 4.1143 | 93.61 | 4.1143 |
| 23 | 25.90 | 1.0001 | 25.90 | 1.0001 |
| 24 | 37.62 | -0.3811 | 37.62 | -0.3811 |
| 25 | 56.60 | 1.8998 | 56.60 | 1.8999 |
| MD | -0.80 | -0.80 | ||
| MAD | 1.85 | 1.85 | ||
| RMSD | 2.14 | 2.14 | ||