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 | -1.61 | -1.7472 | 1.87 | 1.7329 |
| 2 | -0.69 | -1.5871 | 0.90 | 0.0042 |
| 3 | -2.02 | -3.1711 | 3.23 | 2.0821 |
| 4 | -0.52 | -1.3107 | 2.12 | 1.3285 |
| 5 | -1.79 | -3.0955 | 2.74 | 1.4297 |
| 6 | 0.18 | -1.6938 | 1.55 | -0.3209 |
| 7 | 1.48 | -0.8850 | 2.50 | 0.1320 |
| 8 | -1.22 | -3.2851 | 3.64 | 1.5746 |
| 9 | 0.15 | -2.3568 | 3.14 | 0.6267 |
| 10 | 1.03 | -1.0084 | 3.88 | 1.8399 |
| MD | -2.01 | 1.04 | ||
| MAD | 2.01 | 1.11 | ||
| RMSD | 2.19 | 1.32 | ||