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.
| BP86 | BP86-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.59 | -1.8806 | 1.36 | 0.0745 |
| 2 | 1.09 | -1.3265 | 2.45 | 0.0348 |
| 3 | -0.40 | -1.7992 | 1.35 | -0.0525 |
| 4 | -0.46 | -1.3100 | 0.83 | -0.0243 |
| 5 | -0.36 | -1.5229 | 1.17 | 0.0137 |
| 6 | -0.17 | -1.5935 | 1.32 | -0.0973 |
| 7 | 0.07 | -0.6205 | 0.85 | 0.1625 |
| 8 | -1.05 | -2.3702 | 1.13 | -0.1868 |
| 9 | -0.41 | -1.0890 | 0.94 | 0.2616 |
| 10 | -0.41 | -0.8543 | 0.20 | -0.2426 |
| 11 | -0.83 | -1.6325 | 0.89 | 0.0906 |
| 12 | -0.80 | -1.8399 | 1.38 | 0.3404 |
| 13 | -0.84 | -2.1335 | 1.74 | 0.4473 |
| 14 | -0.47 | -1.1721 | 1.06 | 0.3630 |
| 15 | -0.77 | -2.0694 | 0.96 | -0.3416 |
| 16 | 0.84 | -0.8585 | 1.56 | -0.1382 |
| 17 | 0.09 | -1.0532 | 1.16 | 0.0168 |
| 18 | 1.34 | -0.8563 | 2.47 | 0.2687 |
| 19 | 1.21 | -0.8577 | 2.55 | 0.4841 |
| 20 | 0.72 | -0.9171 | 2.26 | 0.6222 |
| 21 | 1.54 | -1.2570 | 2.95 | 0.1454 |
| 22 | -0.73 | -1.3111 | 0.71 | 0.1315 |
| 23 | -0.18 | -0.8632 | 0.55 | -0.1310 |
| 24 | -0.68 | -1.1849 | 0.29 | -0.2066 |
| 25 | -0.29 | -1.5265 | 1.12 | -0.1209 |
| 26 | -0.32 | -1.5624 | 1.21 | -0.0304 |
| 27 | -0.31 | -1.1506 | 1.31 | 0.4699 |
| 28 | 2.41 | -0.8848 | 3.90 | 0.6053 |
| MD | -1.34 | 0.11 | ||
| MAD | 1.34 | 0.22 | ||
| RMSD | 1.41 | 0.28 | ||