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.
| BOP | BOP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 29.34 | -5.9995 | 29.38 | -5.9635 |
| 2 | 29.91 | -1.0091 | 28.70 | -2.2239 |
| 3 | 26.14 | -2.1552 | 26.67 | -1.6265 |
| 4 | 36.66 | -2.9025 | 35.97 | -3.5928 |
| 5 | 26.42 | -1.7567 | 26.80 | -1.3756 |
| 6 | 32.86 | -2.7765 | 29.28 | -6.3586 |
| 7 | 28.11 | 5.9733 | 18.30 | -3.8351 |
| 8 | 26.73 | 8.4746 | 16.32 | -1.9363 |
| 9 | 27.09 | 17.2891 | 12.64 | 2.8360 |
| 10 | 15.60 | -7.9513 | 15.29 | -8.2627 |
| 11 | 29.49 | 3.1912 | 24.41 | -1.8866 |
| 12 | 23.55 | 5.4501 | 18.13 | 0.0281 |
| 13 | 19.50 | 7.2999 | 13.06 | 0.8593 |
| 14 | 15.33 | 4.2284 | 9.52 | -1.5845 |
| 15 | 12.07 | 6.7695 | 6.03 | 0.7284 |
| 16 | 11.56 | 7.5567 | 4.96 | 0.9606 |
| 17 | 18.92 | 7.4151 | 11.53 | 0.0309 |
| 18 | 13.09 | 9.0851 | 4.88 | 0.8767 |
| 19 | 7.74 | 9.1352 | -0.24 | 1.1561 |
| 20 | 26.80 | 11.8115 | 16.43 | 1.4437 |
| 21 | 25.53 | 12.0001 | 15.49 | 1.9557 |
| 22 | 32.49 | 12.6799 | 23.59 | 3.7862 |
| 23 | 38.55 | 13.1971 | 28.86 | 3.5099 |
| 24 | 31.46 | 13.3616 | 21.62 | 3.5220 |
| 25 | 31.38 | 13.1887 | 20.58 | 2.3877 |
| 26 | 41.86 | 13.7831 | 31.54 | 3.4637 |
| MD | 6.05 | -0.43 | ||
| MAD | 7.94 | 2.55 | ||
| RMSD | 9.04 | 3.20 | ||