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 | -65.07 | 0.0066 | -65.03 | 0.0519 |
| 2 | -23.20 | 3.4390 | -23.06 | 3.5811 |
| 3 | -110.37 | -6.4593 | -110.37 | -6.4583 |
| 4 | -55.61 | -2.8663 | -55.75 | -3.0070 |
| 5 | -38.40 | -5.7499 | -38.37 | -5.7167 |
| 6 | -30.19 | -3.4582 | -30.18 | -3.4521 |
| 7 | -22.55 | -2.4420 | -22.60 | -2.4878 |
| 8 | -39.98 | -3.7413 | -39.87 | -3.6284 |
| 9 | -0.40 | -4.3709 | -0.41 | -4.3791 |
| 10 | -21.93 | -2.4164 | -21.96 | -2.4537 |
| 11 | -42.25 | -2.2191 | -42.32 | -2.2938 |
| 12 | -29.27 | -3.1533 | -29.74 | -3.6223 |
| 13 | -12.55 | 2.5000 | -12.56 | 2.4941 |
| 14 | -0.92 | 2.0777 | -0.92 | 2.0782 |
| 15 | -14.95 | 1.1546 | -14.95 | 1.1532 |
| 16 | -5.41 | -2.2090 | -5.42 | -2.2168 |
| 17 | -9.54 | 3.3636 | -9.53 | 3.3700 |
| 18 | -8.00 | 1.5006 | -8.00 | 1.5043 |
| 19 | -6.33 | -0.1313 | -6.34 | -0.1386 |
| 20 | -13.92 | 2.5833 | -13.82 | 2.6833 |
| 21 | -29.18 | 2.4151 | -29.18 | 2.4150 |
| 22 | 8.62 | 3.0231 | 8.63 | 3.0308 |
| 23 | -19.72 | 0.3835 | -19.68 | 0.4157 |
| 24 | -3.21 | -0.8141 | -3.21 | -0.8140 |
| 25 | -11.85 | 1.9513 | -11.84 | 1.9611 |
| 26 | 2.29 | 2.8918 | 2.29 | 2.8922 |
| 27 | -15.06 | -0.6596 | -15.07 | -0.6651 |
| 28 | -10.68 | 0.1208 | -10.78 | 0.0216 |
| 29 | -5.92 | 1.0826 | -5.82 | 1.1790 |
| 30 | -1.54 | 1.7630 | -1.53 | 1.7657 |
| MD | -0.35 | -0.36 | ||
| MAD | 2.36 | 2.40 | ||
| RMSD | 2.81 | 2.84 | ||