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 | 32.05 | -3.2922 | 31.98 | -3.3618 |
| 2 | 26.11 | -4.8110 | 25.10 | -5.8195 |
| 3 | 23.21 | -5.0869 | 23.18 | -5.1208 |
| 4 | 32.05 | -7.5135 | 31.68 | -7.8772 |
| 5 | 23.31 | -4.8734 | 23.70 | -4.4770 |
| 6 | 28.95 | -6.6853 | 26.60 | -9.0353 |
| 7 | 20.03 | -2.1138 | 13.19 | -8.9490 |
| 8 | 18.12 | -0.1350 | 10.82 | -7.4434 |
| 9 | 17.81 | 8.0082 | 7.18 | -2.6156 |
| 10 | 19.75 | -3.8012 | 19.52 | -4.0344 |
| 11 | 24.16 | -2.1424 | 20.77 | -5.5274 |
| 12 | 17.89 | -0.2147 | 14.24 | -3.8597 |
| 13 | 14.08 | 1.8840 | 9.65 | -2.5498 |
| 14 | 10.86 | -0.2357 | 6.73 | -4.3692 |
| 15 | 7.30 | 2.0001 | 3.03 | -2.2749 |
| 16 | 6.42 | 2.4197 | 1.70 | -2.2971 |
| 17 | 12.66 | 1.1614 | 7.47 | -4.0288 |
| 18 | 6.59 | 2.5926 | 0.90 | -3.1010 |
| 19 | 2.35 | 3.7510 | -3.47 | -2.0656 |
| 20 | 17.93 | 2.9415 | 10.66 | -4.3201 |
| 21 | 15.73 | 2.2012 | 8.57 | -4.9634 |
| 22 | 23.25 | 3.4468 | 16.94 | -2.8670 |
| 23 | 29.01 | 3.6582 | 22.16 | -3.1979 |
| 24 | 22.25 | 4.1508 | 15.43 | -2.6721 |
| 25 | 22.32 | 4.1249 | 14.79 | -3.4039 |
| 26 | 32.67 | 4.5915 | 25.41 | -2.6659 |
| MD | 0.23 | -4.34 | ||
| MAD | 3.38 | 4.34 | ||
| RMSD | 3.93 | 4.78 | ||