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. J. Chem. Theory Comput. 2011, 7, 291-309.
| B3LYP | B3LYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 33.03 | -2.3094 | 33.00 | -2.3368 |
| 2 | 31.27 | 0.3486 | 30.61 | -0.3142 |
| 3 | 28.30 | 0.0008 | 28.44 | 0.1412 |
| 4 | 38.94 | -0.6217 | 38.70 | -0.8588 |
| 5 | 27.15 | -1.0292 | 27.36 | -0.8169 |
| 6 | 36.05 | 0.4143 | 34.49 | -1.1515 |
| 7 | 26.47 | 4.3305 | 21.64 | -0.4980 |
| 8 | 24.37 | 6.1084 | 19.21 | 0.9467 |
| 9 | 23.94 | 14.1380 | 16.37 | 6.5710 |
| 10 | 21.82 | -1.7322 | 21.64 | -1.9113 |
| 11 | 29.01 | 2.7070 | 26.66 | 0.3603 |
| 12 | 22.58 | 4.4769 | 20.06 | 1.9637 |
| 13 | 18.41 | 6.2060 | 15.33 | 3.1318 |
| 14 | 15.57 | 4.4724 | 12.74 | 1.6381 |
| 15 | 10.42 | 5.1223 | 7.46 | 2.1591 |
| 16 | 9.77 | 5.7719 | 6.47 | 2.4720 |
| 17 | 16.60 | 5.0964 | 13.01 | 1.5105 |
| 18 | 10.39 | 6.3916 | 6.46 | 2.4626 |
| 19 | 4.95 | 6.3541 | 0.91 | 2.3070 |
| 20 | 24.54 | 9.5609 | 19.42 | 4.4353 |
| 21 | 23.32 | 9.7915 | 18.34 | 4.8152 |
| 22 | 29.78 | 9.9710 | 25.37 | 5.5615 |
| 23 | 36.08 | 10.7251 | 31.35 | 5.9935 |
| 24 | 29.17 | 11.0689 | 24.37 | 6.2686 |
| 25 | 29.06 | 10.8653 | 23.78 | 5.5896 |
| 26 | 39.62 | 11.5428 | 34.53 | 6.4513 |
| MD | 5.38 | 2.19 | ||
| MAD | 5.81 | 2.79 | ||
| RMSD | 7.06 | 3.50 | ||