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 | 35.03 | -0.3146 | 35.01 | -0.3296 |
| 2 | 29.84 | -1.0834 | 29.79 | -1.1344 |
| 3 | 28.98 | 0.6842 | 29.00 | 0.7040 |
| 4 | 39.29 | -0.2677 | 39.31 | -0.2532 |
| 5 | 25.88 | -2.2966 | 25.89 | -2.2900 |
| 6 | 34.01 | -1.6330 | 34.02 | -1.6185 |
| 7 | 19.56 | -2.5838 | 19.16 | -2.9768 |
| 8 | 15.78 | -2.4812 | 15.37 | -2.8923 |
| 9 | 14.74 | 4.9364 | 13.92 | 4.1163 |
| 10 | 27.52 | 3.9667 | 27.50 | 3.9454 |
| 11 | 28.32 | 2.0215 | 28.23 | 1.9275 |
| 12 | 20.67 | 2.5690 | 20.55 | 2.4460 |
| 13 | 14.84 | 2.6391 | 14.67 | 2.4695 |
| 14 | 14.85 | 3.7460 | 14.70 | 3.5986 |
| 15 | 7.15 | 1.8503 | 6.96 | 1.6637 |
| 16 | 5.15 | 1.1531 | 4.92 | 0.9191 |
| 17 | 11.78 | 0.2784 | 11.57 | 0.0665 |
| 18 | 3.99 | -0.0079 | 3.76 | -0.2419 |
| 19 | -1.30 | 0.1026 | -1.61 | -0.2136 |
| 20 | 15.80 | 0.8199 | 15.40 | 0.4145 |
| 21 | 14.24 | 0.7136 | 13.86 | 0.3268 |
| 22 | 21.22 | 1.4071 | 20.89 | 1.0789 |
| 23 | 27.51 | 2.1555 | 27.18 | 1.8248 |
| 24 | 19.99 | 1.8905 | 19.63 | 1.5305 |
| 25 | 20.03 | 1.8350 | 19.68 | 1.4912 |
| 26 | 30.77 | 2.6974 | 30.45 | 2.3765 |
| MD | 0.95 | 0.73 | ||
| MAD | 1.77 | 1.65 | ||
| RMSD | 2.16 | 2.03 | ||