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 | 168.68 | 0.8818 | 168.81 | 1.0070 |
| 2 | 197.78 | 4.3800 | 198.12 | 4.7190 |
| 3 | 215.63 | 5.9320 | 215.97 | 6.2737 |
| 4 | 227.10 | 7.3996 | 227.44 | 7.7447 |
| 5 | 211.62 | -0.2755 | 211.66 | -0.2372 |
| 6 | 172.00 | 0.4026 | 172.02 | 0.4246 |
| 7 | 159.58 | 2.1805 | 159.69 | 2.2860 |
| 8 | 158.36 | 1.5648 | 158.68 | 1.8831 |
| 9 | 191.37 | -1.3274 | 191.80 | -0.9018 |
| 10 | 175.71 | 1.5127 | 175.81 | 1.6088 |
| 11 | 140.22 | 2.4191 | 140.26 | 2.4558 |
| 12 | 107.24 | 0.9444 | 107.24 | 0.9445 |
| MD | 2.17 | 2.35 | ||
| MAD | 2.44 | 2.54 | ||
| RMSD | 3.27 | 3.44 | ||