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 | -0.62 | -2.2352 | -0.58 | -2.2002 |
| 2 | 18.58 | -3.2993 | 18.49 | -3.3882 |
| 3 | 2.68 | -4.5218 | 2.68 | -4.5189 |
| 4 | 1.08 | 0.0915 | 1.01 | 0.0241 |
| 5 | 0.64 | -0.2917 | 0.88 | -0.0517 |
| 6 | 3.27 | 0.6454 | 3.06 | 0.4427 |
| 7 | 7.46 | -3.6880 | 7.36 | -3.7911 |
| 8 | 21.05 | -1.8511 | 21.13 | -1.7745 |
| 9 | 7.69 | 0.7524 | 7.56 | 0.6166 |
| 10 | 2.02 | -1.5552 | 2.84 | -0.7381 |
| 11 | -2.51 | -4.4243 | 0.23 | -1.6781 |
| 12 | 46.63 | -0.3192 | 46.24 | -0.7114 |
| 13 | 40.59 | 4.5468 | 40.06 | 4.0200 |
| 14 | 23.05 | -1.1541 | 22.98 | -1.2153 |
| 15 | 7.72 | 0.4595 | 7.82 | 0.5586 |
| 16 | 5.88 | -4.9302 | 5.87 | -4.9398 |
| 17 | 27.51 | 0.5291 | 27.86 | 0.8831 |
| 18 | 11.48 | 0.3232 | 11.29 | 0.1333 |
| 19 | 4.82 | 0.2196 | 4.85 | 0.2484 |
| 20 | 19.29 | -0.9401 | 19.23 | -1.0023 |
| 21 | 1.18 | 0.2361 | 1.10 | 0.1609 |
| 22 | 4.46 | 1.2323 | 4.50 | 1.2669 |
| 23 | 5.11 | -0.1459 | 5.21 | -0.0534 |
| 24 | 11.56 | -0.9647 | 11.58 | -0.9391 |
| 25 | 23.03 | -3.4569 | 23.03 | -3.4561 |
| 26 | 17.39 | -0.7734 | 17.25 | -0.9104 |
| 27 | 68.03 | 3.8598 | 68.41 | 4.2399 |
| 28 | 28.50 | -2.7231 | 28.45 | -2.7720 |
| 29 | 15.12 | 3.2178 | 15.11 | 3.2094 |
| 30 | 10.18 | 0.6827 | 10.07 | 0.5654 |
| 31 | 17.44 | 3.3854 | 17.67 | 3.6220 |
| 32 | 9.50 | 2.3986 | 9.45 | 2.3458 |
| 33 | 10.19 | 4.5738 | 9.39 | 3.7667 |
| 34 | 8.00 | 0.7391 | 8.01 | 0.7493 |
| MD | -0.28 | -0.21 | ||
| MAD | 1.92 | 1.79 | ||
| RMSD | 2.49 | 2.35 | ||