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.
| BPBE | BPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 170.10 | 2.3037 | 170.27 | 2.4655 |
| 2 | 199.09 | 5.6872 | 199.50 | 6.1040 |
| 3 | 216.98 | 7.2804 | 217.40 | 7.6989 |
| 4 | 228.47 | 8.7739 | 228.89 | 9.1949 |
| 5 | 212.91 | 1.0131 | 212.96 | 1.0626 |
| 6 | 173.05 | 1.4506 | 173.08 | 1.4790 |
| 7 | 160.98 | 3.5771 | 161.11 | 3.7141 |
| 8 | 159.48 | 2.6796 | 159.90 | 3.0952 |
| 9 | 192.60 | -0.0955 | 193.16 | 0.4594 |
| 10 | 176.92 | 2.7171 | 177.04 | 2.8414 |
| 11 | 141.34 | 3.5410 | 141.39 | 3.5884 |
| 12 | 108.15 | 1.8493 | 108.15 | 1.8495 |
| MD | 3.40 | 3.63 | ||
| MAD | 3.41 | 3.63 | ||
| RMSD | 4.22 | 4.46 | ||