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 | 0.92 | 0.0895 | 0.87 | 0.0358 |
| 2 | 2.25 | -0.3479 | 2.48 | -0.1206 |
| 3 | 3.09 | -0.2801 | 3.26 | -0.1133 |
| 4 | 4.55 | -0.3179 | 4.82 | -0.0468 |
| 5 | 4.85 | -0.3298 | 5.16 | -0.0212 |
| 6 | 4.07 | -0.4003 | 4.19 | -0.2753 |
| 7 | 4.23 | -0.4515 | 4.37 | -0.3064 |
| 8 | 6.00 | -0.6875 | 6.38 | -0.3148 |
| 9 | 6.12 | -0.6343 | 6.52 | -0.2268 |
| 10 | 5.51 | -0.5677 | 5.80 | -0.2806 |
| 11 | 5.50 | -0.5469 | 5.78 | -0.2652 |
| 12 | 6.38 | 0.2061 | 6.46 | 0.2850 |
| 13 | 6.17 | -0.5810 | 6.56 | -0.1940 |
| 14 | 5.96 | -0.7513 | 6.22 | -0.4903 |
| 15 | 0.29 | 0.0189 | 0.22 | -0.0458 |
| 16 | 5.91 | -0.0113 | 4.98 | -0.9355 |
| 17 | 5.91 | 0.6229 | 5.11 | -0.1817 |
| MD | -0.29 | -0.21 | ||
| MAD | 0.40 | 0.24 | ||
| RMSD | 0.46 | 0.32 | ||