All results were obtained with the aug-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 | 38.69 | 9.4929 | 38.69 | 9.4929 |
| 2 | 42.79 | 9.0860 | 42.79 | 9.0860 |
| 3 | 85.81 | 7.4123 | 85.81 | 7.4123 |
| 4 | 36.52 | 4.4227 | 36.52 | 4.4227 |
| 5 | 24.18 | 6.8778 | 24.18 | 6.8778 |
| 6 | 52.37 | 4.3655 | 52.37 | 4.3655 |
| 7 | 86.19 | 2.6903 | 86.19 | 2.6903 |
| 8 | 37.47 | 9.5698 | 37.47 | 9.5699 |
| 9 | 19.10 | 5.6986 | 19.07 | 5.6710 |
| 10 | 5.07 | 3.8695 | 5.04 | 3.8405 |
| 11 | 15.61 | 7.3121 | 15.61 | 7.3121 |
| 12 | -27.65 | -44.4485 | -27.65 | -44.4493 |
| 13 | 47.13 | 5.4265 | 47.13 | 5.4265 |
| 14 | 34.08 | 4.7757 | 34.08 | 4.7759 |
| 15 | 31.07 | 5.9703 | 31.08 | 5.9820 |
| 16 | 33.23 | 1.8308 | 33.16 | 1.7597 |
| 17 | 27.45 | 3.9493 | 27.45 | 3.9494 |
| 18 | 31.05 | 2.2518 | 31.06 | 2.2556 |
| 19 | 55.58 | 1.3770 | 55.58 | 1.3771 |
| 20 | 11.80 | 2.3018 | 11.80 | 2.3028 |
| 21 | 8.85 | 9.0548 | 8.86 | 9.0556 |
| 22 | 89.08 | -0.4171 | 89.08 | -0.4170 |
| 23 | 30.76 | 5.8581 | 30.76 | 5.8590 |
| 24 | 37.88 | -0.1150 | 37.89 | -0.1105 |
| 25 | 62.69 | 7.9853 | 62.85 | 8.1507 |
| MD | 3.06 | 3.07 | ||
| MAD | 6.66 | 6.66 | ||
| RMSD | 10.56 | 10.56 | ||