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.
| MPWB1K | MPWB1K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 27.60 | -1.5953 | 27.60 | -1.5953 |
| 2 | 26.15 | -7.5510 | 26.15 | -7.5510 |
| 3 | 70.26 | -8.1376 | 70.26 | -8.1376 |
| 4 | 29.95 | -2.1544 | 29.95 | -2.1544 |
| 5 | 16.12 | -1.1763 | 16.12 | -1.1763 |
| 6 | 46.11 | -1.8875 | 46.11 | -1.8875 |
| 7 | 81.44 | -2.0558 | 81.44 | -2.0558 |
| 8 | 26.52 | -1.3775 | 26.52 | -1.3775 |
| 9 | 8.71 | -4.6926 | 8.69 | -4.7079 |
| 10 | -4.37 | -5.5738 | -4.39 | -5.5899 |
| 11 | 0.84 | -7.4609 | 0.84 | -7.4608 |
| 12 | 9.74 | -7.0641 | 9.74 | -7.0645 |
| 13 | 33.03 | -8.6727 | 33.03 | -8.6727 |
| 14 | 27.38 | -1.9244 | 27.38 | -1.9242 |
| 15 | 23.92 | -1.1840 | 23.92 | -1.1780 |
| 16 | 28.38 | -3.0199 | 28.35 | -3.0463 |
| 17 | 20.64 | -2.8645 | 20.64 | -2.8645 |
| 18 | 25.75 | -3.0513 | 25.75 | -3.0493 |
| 19 | 50.55 | -3.6492 | 50.55 | -3.6492 |
| 20 | 2.34 | -7.1551 | 2.35 | -7.1545 |
| 21 | -2.65 | -2.4502 | -2.65 | -2.4497 |
| 22 | 91.38 | 1.8790 | 91.38 | 1.8790 |
| 23 | 25.32 | 0.4157 | 25.32 | 0.4163 |
| 24 | 34.31 | -3.6929 | 34.31 | -3.6902 |
| 25 | 55.63 | 0.9338 | 55.73 | 1.0303 |
| MD | -3.41 | -3.40 | ||
| MAD | 3.66 | 3.67 | ||
| RMSD | 4.45 | 4.46 | ||