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.
| B1B95 | B1B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.62 | 1.2816 | -2.05 | -0.1485 |
| 2 | 4.16 | -3.5764 | 2.38 | -5.3551 |
| 3 | -70.88 | -7.0844 | -71.68 | -7.8789 |
| 4 | -0.69 | 1.2483 | -2.51 | -0.5676 |
| 5 | 0.84 | -2.5331 | -2.01 | -5.3828 |
| 6 | -61.71 | -4.5629 | -63.34 | -6.1858 |
| MD | -2.54 | -4.25 | ||
| MAD | 3.38 | 4.25 | ||
| RMSD | 3.95 | 5.14 | ||