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 | 71.75 | 14.3082 | 71.75 | 14.3118 |
| 2 | 41.60 | 6.2608 | 43.02 | 7.6750 |
| 3 | 47.94 | 10.6913 | 49.21 | 11.9643 |
| 4 | 38.00 | 2.7232 | 41.00 | 5.7151 |
| 5 | 27.96 | 5.3884 | 29.79 | 7.2247 |
| 6 | 9.28 | 10.2870 | 8.66 | 9.6721 |
| 7 | 0.35 | -0.7318 | 0.94 | -0.1380 |
| 8 | 3.58 | -5.9233 | 3.87 | -5.6255 |
| 9 | 11.28 | 0.7763 | 12.58 | 2.0800 |
| 10 | 72.29 | 2.7334 | 75.60 | 6.0410 |
| 11 | 106.72 | 12.3568 | 106.81 | 12.4493 |
| MD | 5.35 | 6.49 | ||
| MAD | 6.56 | 7.54 | ||
| RMSD | 7.96 | 8.60 | ||