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.
| PW6B95 | PW6B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.69 | 0.0886 | 0.58 | -0.0154 |
| 2 | 0.72 | 0.1013 | 0.59 | -0.0194 |
| 3 | 1.17 | 0.2095 | 0.81 | -0.1551 |
| 4 | 2.98 | 0.1657 | 2.66 | -0.1569 |
| 5 | 0.71 | 0.1175 | 0.57 | -0.0217 |
| 6 | 0.74 | 0.1397 | 0.60 | -0.0002 |
| 7 | 1.18 | 0.2491 | 0.76 | -0.1745 |
| 8 | 1.42 | 0.2463 | 1.13 | -0.0469 |
| 9 | 1.50 | 0.2002 | 1.26 | -0.0380 |
| 10 | 1.55 | 0.2971 | 0.87 | -0.3802 |
| 11 | 2.85 | 0.2162 | 2.46 | -0.1727 |
| 12 | 2.96 | 0.2189 | 2.59 | -0.1506 |
| 13 | 3.54 | 0.2620 | 3.07 | -0.2167 |
| 14 | 3.42 | 0.3339 | 2.74 | -0.3477 |
| 15 | 5.26 | 0.3390 | 4.59 | -0.3312 |
| MD | 0.21 | -0.15 | ||
| MAD | 0.21 | 0.15 | ||
| RMSD | 0.23 | 0.19 | ||