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 | -3.31 | -2.3525 | 0.41 | 1.3706 |
| 2 | 6.06 | 8.0919 | 4.80 | 6.8276 |
| 3 | -4.63 | -2.0759 | -2.23 | 0.3233 |
| 4 | -5.38 | -1.4958 | -4.53 | -0.6518 |
| 5 | -15.39 | -8.3756 | -15.67 | -8.6607 |
| 6 | -7.89 | 2.0665 | -7.75 | 2.2084 |
| 7 | -15.30 | 4.8251 | -18.60 | 1.5289 |
| 8 | -25.54 | -0.1726 | -27.01 | -1.6362 |
| 9 | -27.02 | -0.6027 | -27.00 | -0.5800 |
| 10 | -24.70 | 2.1546 | -25.59 | 1.2615 |
| 11 | -23.39 | 2.9356 | -21.56 | 4.7727 |
| 12 | -21.05 | 8.1754 | -22.19 | 7.0391 |
| 13 | -20.68 | 12.0535 | -24.42 | 8.3138 |
| 14 | -24.11 | 9.8040 | -25.65 | 8.2572 |
| 15 | -29.82 | 9.0499 | -29.98 | 8.8903 |
| 16 | -37.98 | 9.1014 | -40.31 | 6.7678 |
| 17 | -44.46 | 3.9605 | -45.27 | 3.1452 |
| 18 | -48.15 | 12.3180 | -47.84 | 12.6302 |
| 19 | -54.71 | 10.0740 | -55.04 | 9.7402 |
| 20 | -57.82 | 10.8993 | -57.51 | 11.2103 |
| 21 | -65.75 | 14.9876 | -65.39 | 15.3493 |
| 22 | -99.22 | 9.8351 | -101.84 | 7.2246 |
| 23 | -123.16 | 11.1326 | -123.15 | 11.1405 |
| 24 | -136.13 | 15.4379 | -141.46 | 10.1081 |
| 25 | -208.39 | 4.3061 | -208.33 | 4.3716 |
| MD | 5.85 | 5.24 | ||
| MAD | 7.05 | 6.16 | ||
| RMSD | 8.37 | 7.47 | ||