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 | 0.80 | 0.2021 | 0.61 | 0.0124 |
| 2 | 0.83 | 0.2128 | 0.62 | 0.0017 |
| 3 | 1.67 | 0.7090 | 1.11 | 0.1445 |
| 4 | 3.24 | 0.4260 | 2.72 | -0.0901 |
| 5 | 0.82 | 0.2292 | 0.59 | -0.0027 |
| 6 | 0.85 | 0.2444 | 0.61 | 0.0090 |
| 7 | 1.73 | 0.7994 | 1.09 | 0.1529 |
| 8 | 1.71 | 0.5284 | 1.23 | 0.0472 |
| 9 | 1.68 | 0.3816 | 1.26 | -0.0412 |
| 10 | 2.55 | 1.3025 | 1.55 | 0.2952 |
| 11 | 3.17 | 0.5404 | 2.56 | -0.0752 |
| 12 | 3.22 | 0.4808 | 2.64 | -0.0966 |
| 13 | 3.99 | 0.7064 | 3.22 | -0.0646 |
| 14 | 4.04 | 0.9552 | 2.97 | -0.1175 |
| 15 | 5.74 | 0.8190 | 4.68 | -0.2406 |
| MD | 0.57 | 0.00 | ||
| MAD | 0.57 | 0.09 | ||
| RMSD | 0.65 | 0.13 | ||