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 | -6.38 | -6.5182 | -0.31 | -0.4456 |
| 2 | -3.39 | -4.2899 | -0.75 | -1.6522 |
| 3 | -6.25 | -7.3951 | 2.77 | 1.6164 |
| 4 | -4.58 | -5.3722 | 0.23 | -0.5576 |
| 5 | -5.44 | -6.7520 | 2.34 | 1.0273 |
| 6 | -2.06 | -3.9281 | 0.31 | -1.5572 |
| 7 | 0.23 | -2.1364 | 1.76 | -0.6070 |
| 8 | -5.27 | -7.3371 | 3.09 | 1.0199 |
| 9 | -2.99 | -5.4964 | 2.28 | -0.2304 |
| 10 | -3.37 | -5.4126 | 1.50 | -0.5356 |
| MD | -5.46 | -0.19 | ||
| MAD | 5.46 | 0.92 | ||
| RMSD | 5.69 | 1.05 | ||