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 | 1.95 | -1.2222 | 2.73 | -0.4430 |
| 2 | 4.04 | -0.9768 | 4.69 | -0.3278 |
| 3 | 16.63 | -2.1689 | 18.77 | -0.0330 |
| 4 | 13.26 | -2.8574 | 15.55 | -0.5651 |
| 5 | 16.95 | -3.7435 | 19.84 | -0.8475 |
| 6 | 13.02 | -3.9780 | 16.32 | -0.6804 |
| 7 | 12.01 | -4.7310 | 15.61 | -1.1281 |
| 8 | -0.44 | -0.9689 | 0.19 | -0.3442 |
| 9 | -0.20 | -1.6982 | 1.73 | 0.2343 |
| 10 | -0.31 | -1.7585 | 1.55 | 0.1008 |
| 11 | -1.94 | -4.5588 | 2.77 | 0.1508 |
| 12 | -0.64 | -4.8429 | 4.42 | 0.2180 |
| 13 | 3.01 | -6.7269 | 10.37 | 0.6348 |
| 14 | -1.88 | -6.4678 | 4.94 | 0.3470 |
| 15 | 3.18 | -8.4778 | 13.39 | 1.7318 |
| 16 | 0.52 | -0.9860 | 1.39 | -0.1240 |
| 17 | 1.79 | -1.5032 | 3.66 | 0.3663 |
| 18 | 0.60 | -1.7221 | 2.48 | 0.1608 |
| 19 | 2.77 | -1.7798 | 5.24 | 0.6904 |
| 20 | -0.22 | -2.9311 | 2.82 | 0.1057 |
| 21 | 1.71 | -3.9094 | 5.71 | 0.0885 |
| 22 | 3.39 | -3.7018 | 7.01 | -0.0786 |
| MD | -3.26 | 0.01 | ||
| MAD | 3.26 | 0.43 | ||
| RMSD | 3.84 | 0.59 | ||