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 | 0.91 | 0.0755 | 0.70 | -0.1346 |
| 2 | 1.65 | -0.9528 | 2.98 | 0.3788 |
| 3 | 2.53 | -0.8423 | 3.61 | 0.2415 |
| 4 | 2.99 | -1.8754 | 4.59 | -0.2846 |
| 5 | 3.07 | -2.1100 | 4.77 | -0.4146 |
| 6 | 3.72 | -0.7535 | 4.66 | 0.1931 |
| 7 | 3.64 | -1.0367 | 4.74 | 0.0556 |
| 8 | 3.45 | -3.2446 | 5.59 | -1.0996 |
| 9 | 3.82 | -2.9259 | 6.10 | -0.6475 |
| 10 | 4.21 | -1.8730 | 5.98 | -0.1011 |
| 11 | 4.43 | -1.6168 | 6.12 | 0.0736 |
| 12 | 4.93 | -1.2413 | 5.48 | -0.6857 |
| 13 | 4.19 | -2.5571 | 6.28 | -0.4699 |
| 14 | 4.37 | -2.3395 | 5.86 | -0.8543 |
| 15 | 0.71 | 0.4416 | 0.26 | -0.0069 |
| 16 | 9.28 | 3.3636 | 4.06 | -1.8634 |
| 17 | 7.51 | 2.2199 | 2.98 | -2.3121 |
| MD | -1.02 | -0.47 | ||
| MAD | 1.73 | 0.58 | ||
| RMSD | 1.98 | 0.85 | ||