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 | 42.01 | 3.6090 | 42.23 | 3.8331 |
| 2 | 26.31 | 1.3129 | 27.04 | 2.0351 |
| 3 | 18.76 | -0.4408 | 19.88 | 0.6763 |
| 4 | 91.54 | 8.3408 | 93.09 | 9.8936 |
| 5 | 58.39 | 3.7890 | 63.22 | 8.6178 |
| 6 | 51.55 | 4.4489 | 59.26 | 12.1586 |
| MD | 3.51 | 6.20 | ||
| MAD | 3.66 | 6.20 | ||
| RMSD | 4.45 | 7.52 | ||