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.
| rPW86PBE | rPW86PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.87 | 0.0387 | 0.75 | -0.0766 |
| 2 | 2.49 | -0.1137 | 2.98 | 0.3815 |
| 3 | 3.31 | -0.0623 | 3.67 | 0.3038 |
| 4 | 4.35 | -0.5181 | 4.68 | -0.1941 |
| 5 | 4.55 | -0.6344 | 4.93 | -0.2495 |
| 6 | 4.78 | 0.3091 | 4.87 | 0.4027 |
| 7 | 4.75 | 0.0737 | 4.86 | 0.1848 |
| 8 | 5.60 | -1.0889 | 6.18 | -0.5052 |
| 9 | 5.91 | -0.8413 | 6.49 | -0.2570 |
| 10 | 5.69 | -0.3900 | 6.09 | 0.0147 |
| 11 | 5.88 | -0.1701 | 6.28 | 0.2305 |
| 12 | 5.96 | -0.2061 | 6.00 | -0.1701 |
| 13 | 6.00 | -0.7454 | 6.50 | -0.2541 |
| 14 | 5.94 | -0.7733 | 6.30 | -0.4103 |
| 15 | 0.27 | 0.0028 | 0.19 | -0.0827 |
| 16 | 6.35 | 0.4316 | 4.68 | -1.2439 |
| 17 | 4.47 | -0.8214 | 2.79 | -2.4957 |
| MD | -0.32 | -0.26 | ||
| MAD | 0.42 | 0.44 | ||
| RMSD | 0.54 | 0.73 | ||