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 | 1.49 | -0.0279 | 1.73 | 0.2046 |
| 2 | 1.99 | 0.3850 | 1.93 | 0.3200 |
| 3 | 2.21 | 0.2578 | 2.30 | 0.3539 |
| 4 | 2.06 | 0.2629 | 2.21 | 0.4110 |
| 5 | 2.10 | 0.0015 | 2.21 | 0.1100 |
| 6 | 2.19 | 0.2594 | 2.11 | 0.1743 |
| 7 | 2.12 | -0.0602 | 2.27 | 0.0927 |
| 8 | 2.29 | -0.0738 | 2.40 | 0.0421 |
| 9 | 2.95 | 0.3861 | 2.97 | 0.4044 |
| 10 | 3.00 | 0.3224 | 2.95 | 0.2784 |
| MD | 0.17 | 0.24 | ||
| MAD | 0.20 | 0.24 | ||
| RMSD | 0.25 | 0.27 | ||