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 | -55.08 | 9.9966 | -54.70 | 10.3761 |
| 2 | -28.53 | -1.8926 | -27.40 | -0.7575 |
| 3 | -94.69 | 9.2213 | -94.68 | 9.2298 |
| 4 | -47.44 | 5.2974 | -48.57 | 4.1742 |
| 5 | -34.19 | -1.5429 | -33.96 | -1.3104 |
| 6 | -24.10 | 2.6340 | -23.85 | 2.8838 |
| 7 | -20.35 | -0.2383 | -20.77 | -0.6614 |
| 8 | -38.58 | -2.3372 | -37.88 | -1.6398 |
| 9 | -2.97 | -6.9400 | -3.05 | -7.0194 |
| 10 | -25.27 | -5.7568 | -25.58 | -6.0745 |
| 11 | -39.43 | 0.6014 | -40.05 | -0.0235 |
| 12 | -18.12 | 7.9993 | -21.66 | 4.4594 |
| 13 | -15.23 | -0.1763 | -15.28 | -0.2311 |
| 14 | -7.11 | -4.1085 | -7.10 | -4.1046 |
| 15 | -10.74 | 5.3613 | -10.75 | 5.3460 |
| 16 | 1.79 | 4.9859 | 1.70 | 4.9007 |
| 17 | -12.52 | 0.3754 | -12.45 | 0.4453 |
| 18 | -10.48 | -0.9766 | -10.44 | -0.9374 |
| 19 | -5.32 | 0.8774 | -5.40 | 0.7961 |
| 20 | -17.69 | -1.1897 | -16.89 | -0.3881 |
| 21 | -28.42 | 3.1815 | -28.42 | 3.1807 |
| 22 | 1.44 | -4.1642 | 1.52 | -4.0799 |
| 23 | -26.62 | -6.5187 | -26.30 | -6.2023 |
| 24 | -3.22 | -0.8217 | -3.22 | -0.8208 |
| 25 | -18.55 | -4.7485 | -18.45 | -4.6473 |
| 26 | -3.89 | -3.2868 | -3.88 | -3.2838 |
| 27 | -11.04 | 3.3584 | -11.10 | 3.2971 |
| 28 | -5.88 | 4.9234 | -6.67 | 4.1305 |
| 29 | -7.21 | -0.2130 | -6.45 | 0.5493 |
| 30 | -2.05 | 1.2520 | -2.02 | 1.2827 |
| MD | 0.51 | 0.43 | ||
| MAD | 3.50 | 3.24 | ||
| RMSD | 4.44 | 4.20 | ||