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 | 38.01 | 2.2106 | 39.10 | 3.3038 |
| 2 | 47.75 | -4.8503 | 49.34 | -3.2575 |
| 3 | 28.17 | -3.2296 | 32.59 | 1.1877 |
| 4 | 24.75 | -3.6528 | 31.03 | 2.6326 |
| 5 | 35.96 | -1.8439 | 38.84 | 1.0381 |
| 6 | 27.75 | -2.2532 | 32.22 | 2.2237 |
| 7 | 18.85 | -2.5532 | 25.14 | 3.7371 |
| MD | -2.31 | 1.55 | ||
| MAD | 2.94 | 2.48 | ||
| RMSD | 3.10 | 2.67 | ||