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 | 0.45 | -0.8441 | 1.04 | -0.2523 |
| 2 | 2.59 | 0.1720 | 2.95 | 0.5264 |
| 3 | 0.87 | -0.5266 | 1.37 | -0.0266 |
| 4 | 0.40 | -0.4490 | 0.80 | -0.0502 |
| 5 | 0.47 | -0.6860 | 0.96 | -0.2001 |
| 6 | 0.58 | -0.8375 | 1.06 | -0.3642 |
| 7 | 0.44 | -0.2532 | 0.63 | -0.0555 |
| 8 | 0.75 | -0.5702 | 1.37 | 0.0455 |
| 9 | 0.05 | -0.6320 | 0.46 | -0.2237 |
| 10 | 0.23 | -0.2098 | 0.37 | -0.0703 |
| 11 | 0.37 | -0.4346 | 0.83 | 0.0336 |
| 12 | 0.42 | -0.6204 | 1.04 | -0.0030 |
| 13 | 0.46 | -0.8269 | 1.23 | -0.0614 |
| 14 | 0.13 | -0.5695 | 0.58 | -0.1164 |
| 15 | 0.66 | -0.6441 | 1.15 | -0.1505 |
| 16 | 1.51 | -0.1882 | 1.71 | 0.0123 |
| 17 | 0.69 | -0.4514 | 1.00 | -0.1445 |
| 18 | 1.74 | -0.4614 | 2.08 | -0.1222 |
| 19 | 1.50 | -0.5679 | 1.91 | -0.1619 |
| 20 | 0.90 | -0.7434 | 1.36 | -0.2752 |
| 21 | 2.86 | 0.0633 | 3.21 | 0.4122 |
| 22 | -0.05 | -0.6327 | 0.37 | -0.2114 |
| 23 | 0.60 | -0.0812 | 0.79 | 0.1089 |
| 24 | 0.14 | -0.3604 | 0.44 | -0.0630 |
| 25 | 0.84 | -0.3956 | 1.23 | -0.0078 |
| 26 | 0.74 | -0.4954 | 1.17 | -0.0657 |
| 27 | 0.24 | -0.6033 | 0.67 | -0.1667 |
| 28 | 3.30 | 0.0129 | 3.68 | 0.3883 |
| MD | -0.46 | -0.05 | ||
| MAD | 0.48 | 0.15 | ||
| RMSD | 0.53 | 0.20 | ||