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 | 72.12 | 14.6810 | 72.12 | 14.6826 |
| 2 | 42.24 | 6.9049 | 42.92 | 7.5790 |
| 3 | 48.68 | 11.4301 | 49.27 | 12.0236 |
| 4 | 38.39 | 3.1129 | 39.87 | 4.5933 |
| 5 | 28.18 | 5.6099 | 29.07 | 6.5014 |
| 6 | 8.57 | 9.5782 | 8.29 | 9.2978 |
| 7 | 1.19 | 0.1110 | 1.54 | 0.4574 |
| 8 | 5.05 | -4.4512 | 5.18 | -4.3208 |
| 9 | 12.17 | 1.6665 | 12.79 | 2.2934 |
| 10 | 73.23 | 3.6659 | 74.76 | 5.1962 |
| 11 | 110.36 | 16.0014 | 110.41 | 16.0484 |
| MD | 6.21 | 6.76 | ||
| MAD | 7.02 | 7.54 | ||
| RMSD | 8.63 | 8.92 | ||