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 | 36.65 | 1.3111 | 36.65 | 1.3091 |
| 2 | 30.58 | -0.3377 | 30.60 | -0.3179 |
| 3 | 29.91 | 1.6064 | 29.92 | 1.6207 |
| 4 | 39.34 | -0.2247 | 39.36 | -0.1981 |
| 5 | 25.37 | -2.8101 | 25.38 | -2.8032 |
| 6 | 35.29 | -0.3520 | 35.33 | -0.3098 |
| 7 | 20.92 | -1.2177 | 20.81 | -1.3309 |
| 8 | 17.75 | -0.5134 | 17.62 | -0.6424 |
| 9 | 15.92 | 6.1173 | 15.60 | 5.8022 |
| 10 | 30.63 | 7.0800 | 30.62 | 7.0657 |
| 11 | 30.06 | 3.7645 | 30.05 | 3.7468 |
| 12 | 22.31 | 4.2054 | 22.28 | 4.1765 |
| 13 | 16.28 | 4.0781 | 16.23 | 4.0338 |
| 14 | 16.25 | 5.1474 | 16.21 | 5.1100 |
| 15 | 8.35 | 3.0518 | 8.30 | 3.0017 |
| 16 | 6.36 | 2.3591 | 6.29 | 2.2922 |
| 17 | 12.98 | 1.4782 | 12.92 | 1.4209 |
| 18 | 5.34 | 1.3379 | 5.28 | 1.2778 |
| 19 | -0.21 | 1.1913 | -0.30 | 1.1013 |
| 20 | 17.87 | 2.8817 | 17.74 | 2.7547 |
| 21 | 16.24 | 2.7084 | 16.10 | 2.5703 |
| 22 | 23.07 | 3.2654 | 22.98 | 3.1671 |
| 23 | 29.25 | 3.8966 | 29.15 | 3.7956 |
| 24 | 21.96 | 3.8576 | 21.84 | 3.7371 |
| 25 | 21.90 | 3.7076 | 21.80 | 3.6026 |
| 26 | 32.46 | 4.3853 | 32.36 | 4.2906 |
| MD | 2.38 | 2.32 | ||
| MAD | 2.80 | 2.75 | ||
| RMSD | 3.32 | 3.25 | ||