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 | -24.73 | 7.1121 | -27.43 | 4.4063 |
| 2 | -6.37 | -6.3089 | -4.57 | -4.5138 |
| 3 | 31.73 | -5.5375 | 32.64 | -4.6337 |
| 4 | -3.93 | 15.0149 | -9.91 | 9.0337 |
| 5 | -40.09 | 8.1842 | -43.30 | 4.9664 |
| 6 | -14.81 | 30.2488 | -29.33 | 15.7306 |
| 7 | -19.66 | 4.7352 | -21.86 | 2.5392 |
| 8 | 42.69 | 2.2908 | 40.20 | -0.2003 |
| 9 | -7.28 | 7.3223 | -12.15 | 2.4501 |
| 10 | 25.41 | 6.6146 | 19.15 | 0.3530 |
| 11 | -13.70 | 17.1015 | -25.36 | 5.4443 |
| 12 | 19.13 | 1.5312 | 15.85 | -1.7499 |
| MD | 7.36 | 2.82 | ||
| MAD | 9.33 | 4.67 | ||
| RMSD | 12.07 | 6.19 | ||