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 | 0.30 | -0.9875 | 1.38 | 0.0859 |
| 2 | 2.22 | -0.1958 | 2.99 | 0.5727 |
| 3 | 0.53 | -0.8656 | 1.48 | 0.0809 |
| 4 | 0.28 | -0.5726 | 0.98 | 0.1308 |
| 5 | 0.41 | -0.7498 | 1.25 | 0.0929 |
| 6 | 0.62 | -0.7965 | 1.46 | 0.0375 |
| 7 | 0.69 | 0.0045 | 1.15 | 0.4643 |
| 8 | -0.06 | -1.3765 | 1.16 | -0.1558 |
| 9 | 0.16 | -0.5208 | 0.91 | 0.2277 |
| 10 | 0.10 | -0.3407 | 0.49 | 0.0538 |
| 11 | -0.04 | -0.8362 | 0.92 | 0.1168 |
| 12 | 0.03 | -1.0131 | 1.21 | 0.1691 |
| 13 | 0.06 | -1.2306 | 1.44 | 0.1508 |
| 14 | 0.18 | -0.5243 | 1.02 | 0.3201 |
| 15 | 0.21 | -1.0926 | 1.16 | -0.1372 |
| 16 | 1.52 | -0.1751 | 1.93 | 0.2338 |
| 17 | 0.70 | -0.4387 | 1.30 | 0.1601 |
| 18 | 1.95 | -0.2542 | 2.56 | 0.3632 |
| 19 | 1.79 | -0.2839 | 2.52 | 0.4497 |
| 20 | 1.28 | -0.3584 | 2.12 | 0.4816 |
| 21 | 2.54 | -0.2553 | 3.33 | 0.5307 |
| 22 | -0.07 | -0.6478 | 0.72 | 0.1358 |
| 23 | 0.55 | -0.1345 | 0.97 | 0.2938 |
| 24 | -0.05 | -0.5537 | 0.49 | -0.0077 |
| 25 | 0.54 | -0.7026 | 1.31 | 0.0689 |
| 26 | 0.52 | -0.7234 | 1.38 | 0.1353 |
| 27 | 0.33 | -0.5143 | 1.22 | 0.3752 |
| 28 | 3.35 | 0.0635 | 4.17 | 0.8788 |
| MD | -0.57 | 0.23 | ||
| MAD | 0.58 | 0.25 | ||
| RMSD | 0.68 | 0.32 | ||