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 | -0.46 | -1.7575 | 1.17 | -0.1330 |
| 2 | -0.56 | -2.5285 | 1.93 | -0.0435 |
| 3 | -0.59 | -3.3785 | 3.03 | 0.2401 |
| 4 | -0.82 | -4.5033 | 3.97 | 0.2916 |
| 5 | -0.72 | -5.3348 | 5.23 | 0.6249 |
| 6 | -1.01 | -6.6096 | 6.35 | 0.7523 |
| MD | -4.02 | 0.29 | ||
| MAD | 4.02 | 0.35 | ||
| RMSD | 4.35 | 0.43 | ||