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 | 314.08 | -0.8172 | 314.08 | -0.8172 |
| 2 | 127.68 | 4.3805 | 127.68 | 4.3805 |
| 3 | 207.08 | -7.8151 | 207.08 | -7.8151 |
| 4 | 195.82 | 5.4211 | 195.82 | 5.4211 |
| 5 | 262.64 | 3.0373 | 262.64 | 3.0373 |
| 6 | 337.21 | 1.9072 | 337.21 | 1.9072 |
| 7 | 315.84 | 2.0388 | 315.84 | 2.0388 |
| 8 | 401.10 | -0.5969 | 401.10 | -0.5969 |
| 9 | 120.66 | 2.1616 | 120.66 | 2.1616 |
| 10 | 173.55 | -2.7548 | 173.55 | -2.7548 |
| 11 | 136.62 | -1.3785 | 136.62 | -1.3785 |
| 12 | 186.52 | -1.4814 | 186.52 | -1.4814 |
| 13 | 240.85 | -1.0500 | 240.85 | -1.0500 |
| 14 | 238.94 | -0.0556 | 238.94 | -0.0556 |
| 15 | 299.17 | 0.0715 | 299.17 | 0.0715 |
| 16 | 294.41 | -1.9262 | 294.39 | -1.9447 |
| 17 | 232.78 | -2.9053 | 232.78 | -2.9126 |
| 18 | 299.51 | -1.4097 | 299.51 | -1.4097 |
| 19 | 288.26 | -4.3846 | 288.26 | -4.3858 |
| 20 | 367.13 | -4.1763 | 367.13 | -4.1765 |
| 21 | 253.70 | -1.6877 | 253.74 | -1.6501 |
| 22 | 234.81 | 0.7051 | 234.81 | 0.7051 |
| 23 | 228.04 | 1.6708 | 228.04 | 1.6703 |
| 24 | 225.64 | -2.1811 | 225.60 | -2.2242 |
| 25 | 239.05 | -0.2461 | 239.05 | -0.2462 |
| 26 | 293.61 | -0.8480 | 293.61 | -0.8481 |
| 27 | 258.93 | -5.6515 | 258.92 | -5.6616 |
| 28 | 237.99 | -5.7221 | 237.98 | -5.7310 |
| 29 | 326.94 | 3.9560 | 326.94 | 3.9560 |
| 30 | 369.88 | 10.5144 | 369.88 | 10.5144 |
| 31 | 287.16 | 9.4322 | 287.16 | 9.4323 |
| 32 | 248.72 | 5.8638 | 248.72 | 5.8638 |
| 33 | 220.66 | 4.9213 | 220.66 | 4.9220 |
| 34 | 263.86 | -1.2254 | 263.86 | -1.2236 |
| 35 | 290.93 | -0.7707 | 290.93 | -0.7700 |
| 36 | 262.03 | 0.8770 | 262.03 | 0.8771 |
| MD | 0.22 | 0.22 | ||
| MAD | 2.95 | 2.95 | ||
| RMSD | 3.90 | 3.91 | ||