All results were obtained with the aug-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.
| mPWLYP | mPWLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 5.12 | 0.1144 | 5.67 | 0.6602 |
| 2 | 15.82 | 0.0167 | 17.53 | 1.7259 |
| 3 | 28.40 | 0.9974 | 31.14 | 3.7358 |
| 4 | 37.58 | 1.6769 | 40.94 | 5.0417 |
| 5 | 45.12 | -0.8815 | 51.89 | 5.8945 |
| 6 | 45.42 | -0.3836 | 51.79 | 5.9889 |
| 7 | 46.47 | 1.1687 | 51.59 | 6.2875 |
| 8 | 46.45 | 2.1521 | 50.34 | 6.0393 |
| 9 | 72.31 | -0.2945 | 82.38 | 9.7779 |
| 10 | 72.23 | -0.3704 | 82.30 | 9.6978 |
| 11 | 202.43 | 2.3277 | 226.81 | 26.7079 |
| 12 | 200.17 | -12.4279 | 233.52 | 20.9215 |
| 13 | 202.45 | -12.5513 | 234.31 | 19.3144 |
| 14 | 205.54 | -12.3590 | 236.35 | 18.4540 |
| 15 | 35.98 | 2.4823 | 36.60 | 3.1047 |
| 16 | 59.50 | 2.5982 | 60.81 | 3.9129 |
| 17 | 78.87 | 2.3747 | 80.96 | 4.4644 |
| 18 | 119.40 | 1.5965 | 126.46 | 8.6623 |
| 19 | 117.70 | 2.7962 | 122.76 | 7.8564 |
| 20 | 28.22 | 1.6200 | 28.62 | 2.0156 |
| 21 | 50.05 | 1.6506 | 51.03 | 2.6251 |
| 22 | 68.58 | 0.9804 | 70.64 | 3.0428 |
| 23 | 82.78 | -2.0176 | 87.23 | 2.4324 |
| 24 | 83.95 | -0.8526 | 89.03 | 4.2286 |
| 25 | 97.76 | -2.9414 | 105.00 | 4.3012 |
| 26 | 112.72 | -2.9817 | 121.67 | 5.9666 |
| 27 | 20.80 | -7.6974 | 22.96 | -5.5441 |
| MD | -1.16 | 6.94 | ||
| MAD | 2.97 | 7.35 | ||
| RMSD | 4.71 | 9.73 | ||