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.
| PWB6K | PWB6K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 39.43 | 4.0884 | 39.43 | 4.0944 |
| 2 | 32.28 | 1.3567 | 32.16 | 1.2410 |
| 3 | 28.83 | 0.5322 | 28.91 | 0.6129 |
| 4 | 41.23 | 1.6704 | 41.20 | 1.6397 |
| 5 | 25.94 | -2.2448 | 26.01 | -2.1747 |
| 6 | 38.76 | 3.1173 | 38.35 | 2.7129 |
| 7 | 24.42 | 2.2843 | 23.08 | 0.9380 |
| 8 | 20.24 | 1.9773 | 18.78 | 0.5218 |
| 9 | 18.29 | 8.4873 | 16.11 | 6.3135 |
| 10 | 33.51 | 9.9606 | 33.45 | 9.8953 |
| 11 | 32.01 | 5.7102 | 31.34 | 5.0376 |
| 12 | 24.32 | 6.2155 | 23.61 | 5.5094 |
| 13 | 18.81 | 6.6115 | 17.94 | 5.7429 |
| 14 | 17.88 | 6.7817 | 17.08 | 5.9767 |
| 15 | 10.30 | 5.0050 | 9.48 | 4.1789 |
| 16 | 8.90 | 4.9005 | 7.98 | 3.9804 |
| 17 | 15.40 | 3.9002 | 14.39 | 2.8855 |
| 18 | 8.05 | 4.0525 | 6.95 | 2.9499 |
| 19 | 2.36 | 3.7636 | 1.25 | 2.6460 |
| 20 | 20.47 | 5.4882 | 19.03 | 4.0440 |
| 21 | 18.49 | 4.9575 | 17.06 | 3.5259 |
| 22 | 25.45 | 5.6400 | 24.22 | 4.4085 |
| 23 | 31.51 | 6.1583 | 30.18 | 4.8274 |
| 24 | 24.35 | 6.2478 | 22.97 | 4.8716 |
| 25 | 24.49 | 6.2942 | 22.98 | 4.7873 |
| 26 | 35.23 | 7.1520 | 33.78 | 5.7090 |
| MD | 4.62 | 3.73 | ||
| MAD | 4.79 | 3.89 | ||
| RMSD | 5.29 | 4.41 | ||