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.
| M052X | M052X-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.42 | -2.0358 | -0.43 | -2.0499 |
| 2 | 21.40 | -0.4841 | 21.41 | -0.4698 |
| 3 | 5.37 | -1.8258 | 5.41 | -1.7870 |
| 4 | 1.24 | 0.2497 | 1.20 | 0.2137 |
| 5 | 1.14 | 0.2145 | 1.18 | 0.2468 |
| 6 | 2.72 | 0.1000 | 2.71 | 0.0857 |
| 7 | 12.48 | 1.3291 | 12.53 | 1.3792 |
| 8 | 20.70 | -2.2037 | 20.65 | -2.2450 |
| 9 | 6.86 | -0.0837 | 6.82 | -0.1189 |
| 10 | 3.80 | 0.2244 | 3.91 | 0.3343 |
| 11 | 1.07 | -0.8354 | 1.70 | -0.2136 |
| 12 | 51.17 | 4.2210 | 51.25 | 4.2980 |
| 13 | 39.86 | 3.8179 | 39.76 | 3.7246 |
| 14 | 23.17 | -1.0255 | 23.18 | -1.0215 |
| 15 | 7.88 | 0.6234 | 7.87 | 0.6133 |
| 16 | 8.34 | -2.4658 | 8.38 | -2.4296 |
| 17 | 28.34 | 1.3618 | 28.34 | 1.3561 |
| 18 | 12.79 | 1.6274 | 12.77 | 1.6064 |
| 19 | 4.99 | 0.3934 | 5.00 | 0.3971 |
| 20 | 19.09 | -1.1398 | 19.08 | -1.1450 |
| 21 | 1.13 | 0.1892 | 1.12 | 0.1829 |
| 22 | 5.00 | 1.7658 | 5.01 | 1.7755 |
| 23 | 5.32 | 0.0569 | 5.34 | 0.0779 |
| 24 | 11.52 | -1.0020 | 11.51 | -1.0145 |
| 25 | 23.78 | -2.7098 | 23.80 | -2.6866 |
| 26 | 16.69 | -1.4724 | 16.70 | -1.4577 |
| 27 | 69.06 | 4.8883 | 69.02 | 4.8475 |
| 28 | 30.66 | -0.5622 | 30.72 | -0.5035 |
| 29 | 13.02 | 1.1229 | 12.93 | 1.0326 |
| 30 | 10.09 | 0.5888 | 10.06 | 0.5594 |
| 31 | 15.16 | 1.1132 | 15.10 | 1.0510 |
| 32 | 9.12 | 2.0161 | 9.06 | 1.9594 |
| 33 | 8.07 | 2.4499 | 7.90 | 2.2763 |
| 34 | 6.92 | -0.3426 | 6.93 | -0.3345 |
| MD | 0.30 | 0.31 | ||
| MAD | 1.37 | 1.34 | ||
| RMSD | 1.81 | 1.79 | ||