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 | -2.74 | -4.3623 | -2.60 | -4.2173 |
| 2 | 24.21 | 2.3315 | 23.68 | 1.7988 |
| 3 | 10.48 | 3.2825 | 10.27 | 3.0701 |
| 4 | 1.37 | 0.3765 | 1.08 | 0.0931 |
| 5 | -0.11 | -1.0424 | 0.79 | -0.1393 |
| 6 | 3.34 | 0.7225 | 2.53 | -0.0924 |
| 7 | 17.30 | 6.1453 | 16.76 | 5.6063 |
| 8 | 17.71 | -5.1897 | 18.11 | -4.7943 |
| 9 | 8.72 | 1.7823 | 8.17 | 1.2318 |
| 10 | -0.44 | -4.0249 | 2.60 | -0.9786 |
| 11 | -11.92 | -13.8337 | -1.62 | -3.5301 |
| 12 | 58.56 | 11.6146 | 56.71 | 9.7632 |
| 13 | 38.25 | 2.2055 | 36.50 | 0.4597 |
| 14 | 24.38 | 0.1807 | 24.18 | -0.0194 |
| 15 | 7.22 | -0.0380 | 7.62 | 0.3595 |
| 16 | 13.71 | 2.8961 | 13.50 | 2.6949 |
| 17 | 24.51 | -2.4662 | 25.98 | -0.9999 |
| 18 | 10.16 | -0.9977 | 9.57 | -1.5853 |
| 19 | 3.61 | -0.9921 | 3.71 | -0.8933 |
| 20 | 17.21 | -3.0166 | 16.96 | -3.2696 |
| 21 | 1.11 | 0.1698 | 0.87 | -0.0675 |
| 22 | 3.07 | -0.1590 | 3.28 | 0.0509 |
| 23 | 4.43 | -0.8287 | 4.81 | -0.4542 |
| 24 | 10.23 | -2.2865 | 10.33 | -2.1897 |
| 25 | 28.43 | 1.9440 | 28.31 | 1.8239 |
| 26 | 15.08 | -3.0836 | 14.48 | -3.6773 |
| 27 | 55.56 | -8.6139 | 57.33 | -6.8368 |
| 28 | 35.13 | 3.9133 | 34.67 | 3.4466 |
| 29 | 5.63 | -6.2715 | 5.86 | -6.0434 |
| 30 | 9.21 | -0.2904 | 8.66 | -0.8409 |
| 31 | 7.91 | -6.1350 | 9.19 | -4.8582 |
| 32 | -1.68 | -8.7829 | -1.31 | -8.4075 |
| 33 | 10.93 | 5.3136 | 8.29 | 2.6672 |
| 34 | 6.77 | -0.4884 | 6.79 | -0.4699 |
| MD | -0.88 | -0.63 | ||
| MAD | 3.41 | 2.57 | ||
| RMSD | 4.76 | 3.59 | ||