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 | 39.42 | 4.0809 | 39.43 | 4.0942 |
| 2 | 31.51 | 0.5885 | 31.26 | 0.3447 |
| 3 | 27.96 | -0.3443 | 28.10 | -0.2007 |
| 4 | 40.11 | 0.5468 | 40.02 | 0.4639 |
| 5 | 25.25 | -2.9299 | 25.38 | -2.8004 |
| 6 | 37.79 | 2.1527 | 36.97 | 1.3337 |
| 7 | 23.91 | 1.7660 | 21.40 | -0.7434 |
| 8 | 19.65 | 1.3929 | 16.95 | -1.3133 |
| 9 | 17.78 | 7.9819 | 13.84 | 4.0426 |
| 10 | 33.44 | 9.8946 | 33.33 | 9.7808 |
| 11 | 31.75 | 5.4520 | 30.47 | 4.1674 |
| 12 | 24.05 | 5.9525 | 22.71 | 4.6125 |
| 13 | 18.63 | 6.4259 | 16.98 | 4.7844 |
| 14 | 17.73 | 6.6283 | 16.20 | 5.1040 |
| 15 | 10.30 | 4.9969 | 8.74 | 3.4425 |
| 16 | 8.83 | 4.8304 | 7.11 | 3.1079 |
| 17 | 15.19 | 3.6881 | 13.27 | 1.7745 |
| 18 | 7.84 | 3.8434 | 5.76 | 1.7625 |
| 19 | 2.39 | 3.7933 | 0.31 | 1.7076 |
| 20 | 19.82 | 4.8380 | 17.14 | 2.1519 |
| 21 | 17.71 | 4.1790 | 15.06 | 1.5276 |
| 22 | 24.75 | 4.9408 | 22.45 | 2.6419 |
| 23 | 30.76 | 5.4065 | 28.27 | 2.9184 |
| 24 | 23.64 | 5.5395 | 21.08 | 2.9801 |
| 25 | 23.81 | 5.6154 | 20.98 | 2.7912 |
| 26 | 34.49 | 6.4183 | 31.78 | 3.7089 |
| MD | 4.14 | 2.47 | ||
| MAD | 4.39 | 2.86 | ||
| RMSD | 4.95 | 3.47 | ||