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 | 0.92 | 0.0922 | 0.85 | 0.0250 |
| 2 | 2.17 | -0.4331 | 2.45 | -0.1463 |
| 3 | 3.01 | -0.3602 | 3.22 | -0.1490 |
| 4 | 4.38 | -0.4870 | 4.72 | -0.1522 |
| 5 | 4.71 | -0.4660 | 5.10 | -0.0804 |
| 6 | 4.05 | -0.4199 | 4.20 | -0.2702 |
| 7 | 4.17 | -0.5096 | 4.34 | -0.3355 |
| 8 | 5.78 | -0.9097 | 6.25 | -0.4420 |
| 9 | 5.93 | -0.8170 | 6.45 | -0.3035 |
| 10 | 5.38 | -0.6972 | 5.74 | -0.3427 |
| 11 | 5.40 | -0.6500 | 5.75 | -0.3016 |
| 12 | 6.39 | 0.2162 | 6.49 | 0.3229 |
| 13 | 6.00 | -0.7494 | 6.48 | -0.2654 |
| 14 | 5.70 | -1.0053 | 6.03 | -0.6756 |
| 15 | 0.30 | 0.0270 | 0.22 | -0.0508 |
| 16 | 6.00 | 0.0822 | 4.86 | -1.0625 |
| 17 | 6.01 | 0.7231 | 5.01 | -0.2758 |
| MD | -0.37 | -0.27 | ||
| MAD | 0.51 | 0.31 | ||
| RMSD | 0.58 | 0.39 | ||