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 | 8.46 | 17.4555 | -5.30 | 3.6958 |
| 2 | -68.99 | -10.4896 | -58.95 | -0.4507 |
| 3 | 3.47 | 5.3665 | -1.63 | 0.2723 |
| 4 | 16.58 | 8.3841 | 7.29 | -0.9064 |
| 5 | -5.73 | -2.6310 | -2.69 | 0.4136 |
| 6 | -9.89 | -10.2872 | 4.35 | 3.9458 |
| MD | 1.30 | 1.16 | ||
| MAD | 9.10 | 1.61 | ||
| RMSD | 10.22 | 2.25 | ||