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 | 36.38 | -4.2138 | 40.93 | 0.3355 |
| 2 | 12.47 | 0.7931 | 12.32 | 0.6432 |
| 3 | 36.22 | 1.2769 | 37.03 | 2.0932 |
| 4 | 32.49 | 6.6022 | 32.81 | 6.9171 |
| 5 | 16.75 | -2.0414 | 19.13 | 0.3360 |
| 6 | 24.68 | 6.3838 | 20.27 | 1.9660 |
| 7 | 18.10 | -4.2134 | 19.40 | -2.9101 |
| 8 | 5.48 | -2.4334 | 5.83 | -2.0797 |
| 9 | 38.86 | 0.7332 | 39.47 | 1.3351 |
| 10 | -0.47 | -1.4321 | -0.39 | -1.3538 |
| 11 | 31.64 | -3.4365 | 31.98 | -3.0960 |
| 12 | 4.31 | -0.8885 | 4.67 | -0.5256 |
| 13 | -2.78 | -6.6490 | -2.04 | -5.9125 |
| 14 | 26.38 | 3.7899 | 26.02 | 3.4260 |
| 15 | 14.09 | 3.0152 | 14.68 | 3.6125 |
| 16 | 17.05 | -9.0297 | 18.45 | -7.6316 |
| 17 | 13.07 | -3.9529 | 12.58 | -4.4431 |
| 18 | 5.25 | 0.7270 | 4.79 | 0.2730 |
| 19 | 11.08 | -2.2950 | 12.26 | -1.1194 |
| 20 | -5.02 | -5.5003 | -2.13 | -2.6082 |
| 21 | 23.74 | -3.8743 | 24.52 | -3.0864 |
| 22 | 13.67 | -2.3789 | 14.55 | -1.4963 |
| MD | -1.32 | -0.70 | ||
| MAD | 3.44 | 2.60 | ||
| RMSD | 4.10 | 3.31 | ||