All results were obtained with the aug-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 | 4.41 | -0.5954 | 5.14 | 0.1259 |
| 2 | 14.56 | -1.2435 | 16.93 | 1.1260 |
| 3 | 25.09 | -2.3133 | 28.37 | 0.9703 |
| 4 | 32.58 | -3.3165 | 36.54 | 0.6443 |
| 5 | 42.16 | -3.8416 | 50.30 | 4.2950 |
| 6 | 41.82 | -3.9820 | 49.24 | 3.4425 |
| 7 | 41.15 | -4.1452 | 47.16 | 1.8582 |
| 8 | 40.53 | -3.7739 | 45.25 | 0.9452 |
| 9 | 65.86 | -6.7389 | 76.96 | 4.3637 |
| 10 | 65.86 | -6.7446 | 76.97 | 4.3728 |
| 11 | 173.21 | -26.8944 | 199.95 | -0.1466 |
| 12 | 186.75 | -25.8508 | 223.07 | 10.4682 |
| 13 | 183.30 | -31.6997 | 218.17 | 3.1739 |
| 14 | 184.81 | -33.0900 | 218.32 | 0.4242 |
| 15 | 33.77 | 0.2749 | 34.50 | 1.0023 |
| 16 | 56.51 | -0.3941 | 58.00 | 1.1042 |
| 17 | 75.29 | -1.2076 | 77.66 | 1.1599 |
| 18 | 111.36 | -6.4430 | 119.30 | 1.4953 |
| 19 | 110.16 | -4.7387 | 115.95 | 1.0501 |
| 20 | 26.57 | -0.0276 | 27.14 | 0.5388 |
| 21 | 48.02 | -0.3796 | 49.28 | 0.8782 |
| 22 | 65.92 | -1.6819 | 68.31 | 0.7086 |
| 23 | 81.46 | -3.3393 | 87.05 | 2.2500 |
| 24 | 82.84 | -1.9626 | 89.10 | 4.3029 |
| 25 | 97.90 | -2.7957 | 107.21 | 6.5084 |
| 26 | 111.18 | -4.5244 | 121.84 | 6.1426 |
| 27 | 31.41 | 2.9070 | 34.36 | 5.8575 |
| MD | -6.61 | 2.56 | ||
| MAD | 6.85 | 2.57 | ||
| RMSD | 11.84 | 3.56 | ||