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 | 3.07 | -0.0964 | 3.32 | 0.1542 |
| 2 | 5.15 | 0.1280 | 5.35 | 0.3289 |
| 3 | 19.24 | 0.4427 | 19.91 | 1.1103 |
| 4 | 15.72 | -0.3951 | 16.46 | 0.3446 |
| 5 | 19.71 | -0.9826 | 20.79 | 0.1041 |
| 6 | 15.33 | -1.6651 | 16.56 | -0.4366 |
| 7 | 14.65 | -2.0928 | 16.02 | -0.7231 |
| 8 | 0.46 | -0.0745 | 0.68 | 0.1453 |
| 9 | 1.35 | -0.1538 | 1.98 | 0.4787 |
| 10 | 1.04 | -0.4124 | 1.72 | 0.2657 |
| 11 | 0.33 | -2.2920 | 1.99 | -0.6284 |
| 12 | 1.88 | -2.3159 | 3.57 | -0.6331 |
| 13 | 6.72 | -3.0213 | 9.20 | -0.5405 |
| 14 | 1.00 | -3.5912 | 3.37 | -1.2248 |
| 15 | 7.72 | -3.9440 | 11.17 | -0.4856 |
| 16 | 1.46 | -0.0512 | 1.75 | 0.2433 |
| 17 | 3.18 | -0.1052 | 3.81 | 0.5160 |
| 18 | 1.98 | -0.3443 | 2.63 | 0.3078 |
| 19 | 4.49 | -0.0566 | 5.30 | 0.7467 |
| 20 | 1.58 | -1.1288 | 2.73 | 0.0230 |
| 21 | 3.92 | -1.6998 | 5.42 | -0.1984 |
| 22 | 5.75 | -1.3419 | 7.11 | 0.0241 |
| MD | -1.15 | 0.00 | ||
| MAD | 1.20 | 0.44 | ||
| RMSD | 1.69 | 0.54 | ||