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 | -1.60 | -2.8904 | 1.47 | 0.1798 |
| 2 | 0.00 | -2.4202 | 2.18 | -0.2442 |
| 3 | -1.45 | -2.8527 | 1.33 | -0.0750 |
| 4 | -1.09 | -1.9417 | 0.89 | 0.0403 |
| 5 | -1.23 | -2.3921 | 1.15 | -0.0145 |
| 6 | -1.54 | -2.9571 | 0.83 | -0.5859 |
| 7 | -0.28 | -0.9651 | 0.79 | 0.0970 |
| 8 | -2.18 | -3.5030 | 1.10 | -0.2188 |
| 9 | -0.98 | -1.6603 | 0.92 | 0.2379 |
| 10 | -0.81 | -1.2489 | -0.05 | -0.4869 |
| 11 | -1.47 | -2.2675 | 0.96 | 0.1567 |
| 12 | -1.60 | -2.6411 | 1.51 | 0.4679 |
| 13 | -2.11 | -3.4032 | 1.78 | 0.4908 |
| 14 | -1.11 | -1.8113 | 1.07 | 0.3669 |
| 15 | -2.09 | -3.3943 | 0.74 | -0.5614 |
| 16 | -0.07 | -1.7745 | 1.01 | -0.6855 |
| 17 | -0.74 | -1.8812 | 0.86 | -0.2845 |
| 18 | 0.04 | -2.1644 | 1.76 | -0.4393 |
| 19 | -0.14 | -2.2114 | 1.87 | -0.2041 |
| 20 | -0.69 | -2.3254 | 1.60 | -0.0422 |
| 21 | 0.00 | -2.8008 | 2.22 | -0.5762 |
| 22 | -1.44 | -2.0206 | 0.75 | 0.1707 |
| 23 | -0.59 | -1.2735 | 0.48 | -0.2042 |
| 24 | -1.15 | -1.6524 | 0.36 | -0.1375 |
| 25 | -1.26 | -2.5007 | 0.95 | -0.2917 |
| 26 | -1.29 | -2.5347 | 1.06 | -0.1838 |
| 27 | -1.15 | -1.9913 | 1.20 | 0.3559 |
| 28 | 0.76 | -2.5278 | 3.10 | -0.1922 |
| MD | -2.29 | -0.10 | ||
| MAD | 2.29 | 0.29 | ||
| RMSD | 2.37 | 0.34 | ||