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.
| OPBE | OPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -7.91 | -8.0456 | -1.24 | -1.3764 |
| 2 | -4.48 | -5.3756 | -1.89 | -2.7943 |
| 3 | -10.26 | -11.4084 | 0.55 | -0.5984 |
| 4 | -5.69 | -6.4821 | -0.60 | -1.3870 |
| 5 | -9.05 | -10.3588 | 0.58 | -0.7310 |
| 6 | -3.27 | -5.1432 | -0.92 | -2.7933 |
| 7 | -1.03 | -3.3984 | 1.30 | -1.0742 |
| 8 | -9.06 | -11.1252 | 1.09 | -0.9845 |
| 9 | -5.64 | -8.1493 | 0.63 | -1.8825 |
| 10 | -4.71 | -6.7537 | 1.05 | -0.9883 |
| MD | -7.62 | -1.46 | ||
| MAD | 7.62 | 1.46 | ||
| RMSD | 8.04 | 1.64 | ||