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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| B3PW91 | B3PW91-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.95 | 0.3475 | 0.64 | 0.0439 |
| 2 | 0.96 | 0.3504 | 0.63 | 0.0157 |
| 3 | 1.85 | 0.8850 | 0.89 | -0.0669 |
| 4 | 3.68 | 0.8653 | 2.83 | 0.0142 |
| 5 | 0.96 | 0.3640 | 0.60 | 0.0035 |
| 6 | 1.02 | 0.4152 | 0.65 | 0.0450 |
| 7 | 2.01 | 1.0739 | 0.94 | 0.0089 |
| 8 | 1.99 | 0.8076 | 1.22 | 0.0442 |
| 9 | 1.96 | 0.6596 | 1.31 | 0.0089 |
| 10 | 2.97 | 1.7233 | 1.28 | 0.0281 |
| 11 | 3.63 | 0.9992 | 2.64 | 0.0114 |
| 12 | 3.69 | 0.9450 | 2.75 | 0.0086 |
| 13 | 4.53 | 1.2420 | 3.30 | 0.0159 |
| 14 | 4.71 | 1.6246 | 2.95 | -0.1347 |
| 15 | 6.59 | 1.6691 | 4.87 | -0.0549 |
| MD | 0.93 | 0.00 | ||
| MAD | 0.93 | 0.03 | ||
| RMSD | 1.04 | 0.05 | ||