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 | 0.05 | -1.2380 | 1.16 | -0.1339 |
| 2 | 2.08 | -0.3431 | 2.74 | 0.3175 |
| 3 | 0.43 | -0.9652 | 1.37 | -0.0345 |
| 4 | 0.04 | -0.8078 | 0.78 | -0.0732 |
| 5 | 0.11 | -1.0518 | 1.01 | -0.1532 |
| 6 | 0.22 | -1.1966 | 1.10 | -0.3215 |
| 7 | 0.17 | -0.5207 | 0.52 | -0.1654 |
| 8 | 0.29 | -1.0340 | 1.42 | 0.1009 |
| 9 | -0.22 | -0.8987 | 0.52 | -0.1607 |
| 10 | -0.04 | -0.4774 | 0.20 | -0.2371 |
| 11 | -0.04 | -0.8394 | 0.83 | 0.0294 |
| 12 | 0.01 | -1.0330 | 1.16 | 0.1221 |
| 13 | 0.03 | -1.2553 | 1.48 | 0.1862 |
| 14 | -0.18 | -0.8783 | 0.65 | -0.0530 |
| 15 | 0.22 | -1.0789 | 1.14 | -0.1596 |
| 16 | 1.17 | -0.5350 | 1.52 | -0.1808 |
| 17 | 0.37 | -0.7661 | 0.92 | -0.2155 |
| 18 | 1.41 | -0.7938 | 2.02 | -0.1800 |
| 19 | 1.18 | -0.8851 | 1.93 | -0.1446 |
| 20 | 0.60 | -1.0441 | 1.45 | -0.1854 |
| 21 | 2.40 | -0.4019 | 3.04 | 0.2418 |
| 22 | -0.38 | -0.9609 | 0.40 | -0.1807 |
| 23 | 0.26 | -0.4233 | 0.60 | -0.0765 |
| 24 | -0.18 | -0.6782 | 0.36 | -0.1387 |
| 25 | 0.44 | -0.8005 | 1.17 | -0.0706 |
| 26 | 0.35 | -0.8928 | 1.16 | -0.0828 |
| 27 | -0.08 | -0.9187 | 0.74 | -0.0978 |
| 28 | 2.87 | -0.4236 | 3.57 | 0.2790 |
| MD | -0.83 | -0.06 | ||
| MAD | 0.83 | 0.15 | ||
| RMSD | 0.87 | 0.17 | ||