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 | 0.89 | -2.2793 | 2.66 | -0.5098 |
| 2 | 3.18 | -1.8391 | 4.63 | -0.3936 |
| 3 | 12.90 | -5.9024 | 17.39 | -1.4140 |
| 4 | 10.11 | -6.0130 | 14.86 | -1.2635 |
| 5 | 13.47 | -7.2218 | 19.13 | -1.5573 |
| 6 | 10.04 | -6.9621 | 16.58 | -0.4242 |
| 7 | 8.73 | -8.0089 | 15.77 | -0.9691 |
| 8 | -1.09 | -1.6190 | 0.27 | -0.2574 |
| 9 | -2.17 | -3.6671 | 1.80 | 0.3027 |
| 10 | -2.19 | -3.6429 | 1.44 | -0.0108 |
| 11 | -6.42 | -9.0358 | 2.91 | 0.2871 |
| 12 | -5.65 | -9.8491 | 4.51 | 0.3148 |
| 13 | -3.97 | -13.7075 | 10.70 | 0.9602 |
| 14 | -8.47 | -13.0620 | 5.03 | 0.4405 |
| 15 | -7.84 | -19.4982 | 12.49 | 0.8305 |
| 16 | -0.21 | -1.7182 | 1.56 | 0.0511 |
| 17 | -0.18 | -3.4749 | 3.69 | 0.3976 |
| 18 | -1.30 | -3.6182 | 2.51 | 0.1924 |
| 19 | -0.20 | -4.7468 | 4.84 | 0.2870 |
| 20 | -3.03 | -5.7372 | 2.85 | 0.1447 |
| 21 | -2.19 | -7.8140 | 5.75 | 0.1296 |
| 22 | -0.32 | -7.4052 | 6.69 | -0.4032 |
| MD | -6.67 | -0.13 | ||
| MAD | 6.67 | 0.52 | ||
| RMSD | 7.95 | 0.68 | ||