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.
| M062x | M062x-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.76 | -0.0726 | 0.74 | -0.0909 |
| 2 | 2.26 | -0.3429 | 2.27 | -0.3350 |
| 3 | 2.89 | -0.4786 | 2.88 | -0.4885 |
| 4 | 4.85 | -0.0151 | 4.85 | -0.0247 |
| 5 | 5.16 | -0.0157 | 5.18 | 0.0038 |
| 6 | 3.96 | -0.5101 | 3.92 | -0.5547 |
| 7 | 4.13 | -0.5506 | 4.07 | -0.6057 |
| 8 | 6.64 | -0.0543 | 6.63 | -0.0553 |
| 9 | 6.41 | -0.3440 | 6.40 | -0.3463 |
| 10 | 5.47 | -0.6107 | 5.42 | -0.6574 |
| 11 | 5.44 | -0.6085 | 5.41 | -0.6442 |
| 12 | 6.13 | -0.0447 | 6.12 | -0.0548 |
| 13 | 6.52 | -0.2253 | 6.53 | -0.2240 |
| 14 | 6.22 | -0.4856 | 6.19 | -0.5150 |
| 15 | 0.03 | -0.2381 | 0.04 | -0.2255 |
| 16 | 5.15 | -0.7705 | 5.16 | -0.7554 |
| 17 | 4.98 | -0.3148 | 4.99 | -0.3047 |
| MD | -0.33 | -0.35 | ||
| MAD | 0.33 | 0.35 | ||
| RMSD | 0.41 | 0.42 | ||