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 | 0.60 | -1.0221 | 0.59 | -1.0261 |
| 2 | 20.47 | -1.4089 | 20.49 | -1.3949 |
| 3 | 3.92 | -3.2845 | 3.93 | -3.2657 |
| 4 | 1.09 | 0.1013 | 1.09 | 0.1010 |
| 5 | 1.05 | 0.1231 | 1.05 | 0.1182 |
| 6 | 2.90 | 0.2829 | 2.91 | 0.2896 |
| 7 | 10.83 | -0.3204 | 10.86 | -0.2944 |
| 8 | 18.59 | -4.3057 | 18.57 | -4.3306 |
| 9 | 6.98 | 0.0358 | 6.98 | 0.0392 |
| 10 | 3.59 | 0.0134 | 3.59 | 0.0079 |
| 11 | 1.20 | -0.7050 | 1.37 | -0.5431 |
| 12 | 50.32 | 3.3676 | 50.38 | 3.4262 |
| 13 | 38.00 | 1.9626 | 37.98 | 1.9355 |
| 14 | 22.31 | -1.8896 | 22.31 | -1.8889 |
| 15 | 7.29 | 0.0294 | 7.28 | 0.0202 |
| 16 | 7.19 | -3.6242 | 7.20 | -3.6089 |
| 17 | 27.14 | 0.1566 | 27.11 | 0.1333 |
| 18 | 11.73 | 0.5687 | 11.73 | 0.5659 |
| 19 | 4.54 | -0.0573 | 4.55 | -0.0535 |
| 20 | 19.29 | -0.9448 | 19.28 | -0.9455 |
| 21 | 1.10 | 0.1638 | 1.10 | 0.1623 |
| 22 | 4.12 | 0.8900 | 4.12 | 0.8883 |
| 23 | 4.77 | -0.4948 | 4.77 | -0.4920 |
| 24 | 10.72 | -1.7961 | 10.71 | -1.8059 |
| 25 | 23.00 | -3.4856 | 23.01 | -3.4816 |
| 26 | 16.20 | -1.9557 | 16.20 | -1.9587 |
| 27 | 66.52 | 2.3510 | 66.48 | 2.3140 |
| 28 | 30.21 | -1.0118 | 30.23 | -0.9921 |
| 29 | 11.73 | -0.1686 | 11.69 | -0.2067 |
| 30 | 9.39 | -0.1089 | 9.39 | -0.1109 |
| 31 | 14.03 | -0.0165 | 13.99 | -0.0604 |
| 32 | 7.95 | 0.8483 | 7.92 | 0.8192 |
| 33 | 7.97 | 2.3467 | 7.91 | 2.2917 |
| 34 | 7.57 | 0.3124 | 7.57 | 0.3101 |
| MD | -0.38 | -0.38 | ||
| MAD | 1.18 | 1.17 | ||
| RMSD | 1.71 | 1.71 | ||