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.
| MPWB1K | MPWB1K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 5.52 | -4.2867 | 7.90 | -1.9126 |
| 2 | 6.04 | -3.6180 | 7.90 | -1.7619 |
| 3 | 6.57 | -4.8030 | 9.10 | -2.2651 |
| 4 | 5.35 | -3.6893 | 7.32 | -1.7231 |
| 5 | 5.84 | -2.8716 | 7.25 | -1.4583 |
| 6 | 7.27 | -3.6371 | 9.07 | -1.8372 |
| 7 | 7.86 | -5.1934 | 10.68 | -2.3700 |
| 8 | 7.48 | -4.4079 | 9.75 | -2.1442 |
| 9 | 7.86 | -5.6667 | 10.87 | -2.6619 |
| 10 | 6.17 | -5.2591 | 9.13 | -2.3033 |
| 11 | 6.59 | -6.3812 | 10.12 | -2.8532 |
| 12 | 7.09 | -5.6782 | 10.54 | -2.2264 |
| 13 | 6.69 | -4.5373 | 9.08 | -2.1487 |
| 14 | 5.47 | -4.6922 | 7.98 | -2.1837 |
| 15 | 6.90 | -8.1531 | 11.92 | -3.1334 |
| 16 | 1.35 | -1.0278 | 1.47 | -0.9081 |
| 17 | 8.41 | -2.2631 | 9.39 | -1.2763 |
| 18 | 4.11 | -2.2397 | 4.84 | -1.5099 |
| 19 | 11.09 | -3.7860 | 12.81 | -2.0672 |
| 20 | 6.46 | -4.1949 | 8.35 | -2.2953 |
| 21 | 6.59 | -3.5248 | 7.94 | -2.1708 |
| 22 | 5.45 | -3.6804 | 7.25 | -1.8848 |
| 23 | 6.81 | -3.6745 | 8.36 | -2.1223 |
| 24 | 6.23 | -3.5925 | 7.58 | -2.2357 |
| 25 | 12.76 | -6.5361 | 15.95 | -3.3519 |
| 26 | 2.10 | -7.5669 | 5.55 | -4.1244 |
| 27 | 8.48 | -6.7076 | 11.29 | -3.9027 |
| 28 | 19.41 | -6.6359 | 22.42 | -3.6303 |
| 29 | 16.84 | -6.6113 | 20.17 | -3.2820 |
| 30 | 19.29 | -8.6742 | 23.63 | -4.3271 |
| 31 | 17.40 | -8.0148 | 21.34 | -4.0723 |
| 32 | 22.12 | -5.4407 | 24.32 | -3.2406 |
| 33 | 29.40 | -10.1588 | 33.86 | -5.6954 |
| 34 | 22.83 | -9.5877 | 27.46 | -4.9564 |
| 35 | 37.56 | -13.8765 | 44.38 | -7.0595 |
| 36 | 37.50 | -9.5589 | 41.23 | -5.8291 |
| MD | -5.56 | -2.86 | ||
| MAD | 5.56 | 2.86 | ||
| RMSD | 6.13 | 3.17 | ||