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 | 82.27 | 24.8321 | 82.28 | 24.8439 |
| 2 | 44.12 | 8.7793 | 47.32 | 11.9799 |
| 3 | 53.98 | 16.7303 | 56.78 | 19.5303 |
| 4 | 34.72 | -0.5563 | 41.53 | 6.2517 |
| 5 | 21.46 | -1.1114 | 25.44 | 2.8651 |
| 6 | 18.80 | 19.8056 | 17.64 | 18.6533 |
| 7 | 1.13 | 0.0542 | 2.25 | 1.1705 |
| 8 | -2.33 | -11.8265 | -1.78 | -11.2810 |
| 9 | 12.05 | 1.5509 | 14.59 | 4.0901 |
| 10 | 62.93 | -6.6281 | 67.48 | -2.0813 |
| 11 | 125.57 | 31.2057 | 125.76 | 31.3999 |
| MD | 7.53 | 9.77 | ||
| MAD | 11.19 | 12.20 | ||
| RMSD | 15.16 | 15.59 | ||