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.
| BMK | BMK-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 5.30 | -4.5095 | 9.77 | -0.0379 |
| 2 | 5.92 | -3.7448 | 9.34 | -0.3226 |
| 3 | 6.60 | -4.7710 | 11.42 | 0.0460 |
| 4 | 5.06 | -3.9778 | 8.71 | -0.3302 |
| 5 | 5.62 | -3.0860 | 8.18 | -0.5325 |
| 6 | 6.96 | -3.9536 | 10.19 | -0.7249 |
| 7 | 7.53 | -5.5176 | 12.74 | -0.3145 |
| 8 | 7.19 | -4.7027 | 11.31 | -0.5834 |
| 9 | 7.71 | -5.8188 | 13.30 | -0.2325 |
| 10 | 5.87 | -5.5567 | 11.36 | -0.0744 |
| 11 | 6.32 | -6.6549 | 12.96 | -0.0050 |
| 12 | 6.62 | -6.1502 | 13.11 | 0.3353 |
| 13 | 6.52 | -4.7096 | 10.88 | -0.3519 |
| 14 | 4.89 | -5.2691 | 9.42 | -0.7375 |
| 15 | 5.95 | -9.1005 | 15.43 | 0.3844 |
| 16 | 1.31 | -1.0726 | 1.44 | -0.9389 |
| 17 | 7.84 | -2.8339 | 9.62 | -1.0497 |
| 18 | 3.83 | -2.5182 | 5.08 | -1.2679 |
| 19 | 10.61 | -4.2740 | 13.71 | -1.1658 |
| 20 | 6.00 | -4.6468 | 9.49 | -1.1590 |
| 21 | 6.31 | -3.7953 | 8.69 | -1.4243 |
| 22 | 4.96 | -4.1677 | 8.23 | -0.9020 |
| 23 | 6.44 | -4.0381 | 9.20 | -1.2799 |
| 24 | 5.94 | -3.8795 | 8.32 | -1.5016 |
| 25 | 11.78 | -7.5230 | 17.40 | -1.8958 |
| 26 | 1.26 | -8.4077 | 7.37 | -2.2965 |
| 27 | 8.41 | -6.7842 | 13.26 | -1.9297 |
| 28 | 18.63 | -7.4170 | 23.90 | -2.1514 |
| 29 | 15.81 | -7.6409 | 21.72 | -1.7325 |
| 30 | 18.41 | -9.5519 | 25.98 | -1.9827 |
| 31 | 16.51 | -8.9010 | 23.42 | -1.9869 |
| 32 | 19.08 | -8.4808 | 22.91 | -4.6514 |
| 33 | 26.70 | -12.8585 | 34.59 | -4.9713 |
| 34 | 19.13 | -13.2947 | 27.37 | -5.0510 |
| 35 | 34.45 | -16.9904 | 46.48 | -4.9556 |
| 36 | 32.29 | -14.7654 | 38.53 | -8.5293 |
| MD | -6.43 | -1.56 | ||
| MAD | 6.43 | 1.61 | ||
| RMSD | 7.32 | 2.43 | ||