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 | 0.65 | 0.0525 | 0.57 | -0.0292 |
| 2 | 0.67 | 0.0555 | 0.57 | -0.0400 |
| 3 | 1.04 | 0.0807 | 0.75 | -0.2071 |
| 4 | 2.90 | 0.0847 | 2.65 | -0.1678 |
| 5 | 0.66 | 0.0667 | 0.55 | -0.0433 |
| 6 | 0.68 | 0.0805 | 0.57 | -0.0306 |
| 7 | 1.03 | 0.0981 | 0.70 | -0.2361 |
| 8 | 1.31 | 0.1311 | 1.08 | -0.1008 |
| 9 | 1.42 | 0.1216 | 1.24 | -0.0659 |
| 10 | 1.33 | 0.0833 | 0.80 | -0.4520 |
| 11 | 2.74 | 0.1121 | 2.44 | -0.1926 |
| 12 | 2.86 | 0.1197 | 2.57 | -0.1704 |
| 13 | 3.41 | 0.1237 | 3.03 | -0.2507 |
| 14 | 3.27 | 0.1844 | 2.73 | -0.3528 |
| 15 | 5.14 | 0.2122 | 4.61 | -0.3136 |
| MD | 0.11 | -0.18 | ||
| MAD | 0.11 | 0.18 | ||
| RMSD | 0.12 | 0.22 | ||