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 | 1.51 | 2.5084 | 2.01 | 3.0127 |
| 2 | -14.74 | -1.4417 | -7.93 | 5.3733 |
| 3 | -1.43 | 12.8721 | -1.42 | 12.8771 |
| 4 | 5.23 | 24.4301 | -15.04 | 4.1563 |
| 5 | -15.00 | 4.5008 | -16.35 | 3.1460 |
| 6 | -8.59 | 18.3079 | -10.22 | 16.6822 |
| 7 | -29.55 | 8.5530 | -32.65 | 5.4454 |
| 8 | -114.68 | -26.2766 | -114.77 | -26.3731 |
| 9 | -89.59 | 11.4077 | -99.20 | 1.7989 |
| MD | 6.10 | 2.90 | ||
| MAD | 12.26 | 8.76 | ||
| RMSD | 14.98 | 11.73 | ||