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 | 36.17 | -4.4162 | 36.80 | -3.7850 |
| 2 | 11.73 | 0.0484 | 11.73 | 0.0532 |
| 3 | 32.64 | -2.3018 | 32.56 | -2.3830 |
| 4 | 28.44 | 2.5490 | 28.32 | 2.4262 |
| 5 | 16.70 | -2.0914 | 16.97 | -1.8220 |
| 6 | 23.74 | 5.4425 | 23.28 | 4.9786 |
| 7 | 21.16 | -1.1503 | 21.23 | -1.0814 |
| 8 | 4.87 | -3.0392 | 4.83 | -3.0784 |
| 9 | 39.09 | 0.9573 | 39.09 | 0.9584 |
| 10 | -0.69 | -1.6468 | -0.62 | -1.5825 |
| 11 | 31.42 | -3.6590 | 31.40 | -3.6818 |
| 12 | 3.81 | -1.3928 | 3.87 | -1.3262 |
| 13 | -14.11 | -17.9821 | -14.12 | -17.9869 |
| 14 | 26.86 | 4.2686 | 26.74 | 4.1546 |
| 15 | 10.63 | -0.4356 | 10.73 | -0.3362 |
| 16 | 19.84 | -6.2411 | 19.82 | -6.2611 |
| 17 | 16.76 | -0.2608 | 16.80 | -0.2236 |
| 18 | 4.63 | 0.1130 | 4.58 | 0.0597 |
| 19 | 5.38 | -8.0046 | 5.32 | -8.0563 |
| 20 | -3.36 | -3.8423 | -2.77 | -3.2523 |
| 21 | 22.35 | -5.2605 | 22.33 | -5.2770 |
| 22 | 15.80 | -0.2513 | 15.92 | -0.1260 |
| MD | -2.21 | -2.16 | ||
| MAD | 3.43 | 3.31 | ||
| RMSD | 5.14 | 5.08 | ||