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. J. Chem. Theory Comput. 2011, 7, 291-309.
| PWPB95 | PWPB95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.43 | -0.8576 | 1.19 | -0.1014 |
| 2 | 2.25 | -0.1749 | 2.70 | 0.2810 |
| 3 | 0.72 | -0.6781 | 1.36 | -0.0423 |
| 4 | 0.27 | -0.5751 | 0.78 | -0.0731 |
| 5 | 0.35 | -0.8129 | 0.96 | -0.1974 |
| 6 | 0.55 | -0.8715 | 1.15 | -0.2650 |
| 7 | 0.43 | -0.2619 | 0.68 | -0.0149 |
| 8 | 0.67 | -0.6544 | 1.45 | 0.1301 |
| 9 | 0.05 | -0.6293 | 0.56 | -0.1184 |
| 10 | 0.10 | -0.3413 | 0.28 | -0.1618 |
| 11 | 0.22 | -0.5786 | 0.82 | 0.0155 |
| 12 | 0.30 | -0.7433 | 1.08 | 0.0412 |
| 13 | 0.44 | -0.8530 | 1.41 | 0.1234 |
| 14 | 0.14 | -0.5608 | 0.71 | 0.0074 |
| 15 | 0.60 | -0.6997 | 1.23 | -0.0684 |
| 16 | 1.28 | -0.4223 | 1.53 | -0.1732 |
| 17 | 0.54 | -0.5971 | 0.93 | -0.2145 |
| 18 | 1.51 | -0.6892 | 1.94 | -0.2638 |
| 19 | 1.31 | -0.7622 | 1.82 | -0.2513 |
| 20 | 0.83 | -0.8148 | 1.42 | -0.2235 |
| 21 | 2.52 | -0.2789 | 2.97 | 0.1695 |
| 22 | -0.05 | -0.6324 | 0.48 | -0.0982 |
| 23 | 0.48 | -0.1989 | 0.72 | 0.0412 |
| 24 | 0.06 | -0.4420 | 0.44 | -0.0649 |
| 25 | 0.67 | -0.5663 | 1.17 | -0.0714 |
| 26 | 0.62 | -0.6205 | 1.17 | -0.0691 |
| 27 | 0.19 | -0.6478 | 0.76 | -0.0848 |
| 28 | 3.04 | -0.2455 | 3.53 | 0.2358 |
| MD | -0.58 | -0.05 | ||
| MAD | 0.58 | 0.13 | ||
| RMSD | 0.61 | 0.15 | ||