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 | 0.75 | 0.1517 | 0.54 | -0.0556 |
| 2 | 0.78 | 0.1694 | 0.55 | -0.0639 |
| 3 | 1.33 | 0.3724 | 0.62 | -0.3396 |
| 4 | 3.18 | 0.3644 | 2.56 | -0.2514 |
| 5 | 0.78 | 0.1837 | 0.52 | -0.0713 |
| 6 | 0.81 | 0.2070 | 0.55 | -0.0562 |
| 7 | 1.35 | 0.4145 | 0.55 | -0.3844 |
| 8 | 1.56 | 0.3849 | 1.02 | -0.1621 |
| 9 | 1.63 | 0.3266 | 1.18 | -0.1173 |
| 10 | 1.81 | 0.5577 | 0.50 | -0.7483 |
| 11 | 3.05 | 0.4154 | 2.33 | -0.3014 |
| 12 | 3.16 | 0.4186 | 2.47 | -0.2682 |
| 13 | 3.79 | 0.5026 | 2.90 | -0.3834 |
| 14 | 3.75 | 0.6678 | 2.46 | -0.6237 |
| 15 | 5.63 | 0.7019 | 4.37 | -0.5532 |
| MD | 0.39 | -0.29 | ||
| MAD | 0.39 | 0.29 | ||
| RMSD | 0.42 | 0.36 | ||