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 | 32.82 | -7.7683 | 36.15 | -4.4391 |
| 2 | 9.25 | -2.4331 | 9.14 | -2.5423 |
| 3 | 31.20 | -3.7354 | 31.72 | -3.2218 |
| 4 | 26.44 | 0.5532 | 26.57 | 0.6828 |
| 5 | 14.90 | -3.8893 | 16.63 | -2.1571 |
| 6 | 30.13 | 11.8282 | 26.93 | 8.6327 |
| 7 | 18.72 | -3.5865 | 19.66 | -2.6473 |
| 8 | 5.41 | -2.5015 | 5.64 | -2.2706 |
| 9 | 36.00 | -2.1260 | 36.39 | -1.7352 |
| 10 | -0.02 | -0.9811 | 0.05 | -0.9073 |
| 11 | 32.01 | -3.0688 | 32.23 | -2.8470 |
| 12 | 4.48 | -0.7181 | 4.77 | -0.4328 |
| 13 | -0.95 | -4.8239 | -0.46 | -4.3338 |
| 14 | 23.34 | 0.7511 | 23.07 | 0.4844 |
| 15 | 9.08 | -1.9918 | 9.51 | -1.5630 |
| 16 | 19.06 | -7.0216 | 20.02 | -6.0607 |
| 17 | 15.92 | -1.1007 | 15.61 | -1.4052 |
| 18 | 4.79 | 0.2733 | 4.45 | -0.0710 |
| 19 | 7.82 | -5.5581 | 8.61 | -4.7748 |
| 20 | -6.45 | -6.9342 | -4.27 | -4.7476 |
| 21 | 20.89 | -6.7181 | 21.42 | -6.1862 |
| 22 | 13.90 | -2.1505 | 14.56 | -1.4912 |
| MD | -2.44 | -2.00 | ||
| MAD | 3.66 | 2.89 | ||
| RMSD | 4.66 | 3.61 | ||