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 | 39.99 | 1.5922 | 40.39 | 1.9872 |
| 2 | 24.64 | -0.3601 | 25.91 | 0.9118 |
| 3 | 17.25 | -1.9487 | 19.22 | 0.0185 |
| 4 | 90.49 | 7.2933 | 93.23 | 10.0257 |
| 5 | 56.27 | 1.6681 | 64.76 | 10.1644 |
| 6 | 49.25 | 2.1550 | 62.81 | 15.7065 |
| MD | 1.73 | 6.47 | ||
| MAD | 2.50 | 6.47 | ||
| RMSD | 3.34 | 8.71 | ||