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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| B3LYP | B3LYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 33.03 | -2.3094 | 33.23 | -2.1124 |
| 2 | 31.27 | 0.3486 | 30.15 | -0.7714 |
| 3 | 28.30 | 0.0008 | 29.12 | 0.8218 |
| 4 | 38.94 | -0.6217 | 37.88 | -1.6797 |
| 5 | 27.15 | -1.0292 | 26.85 | -1.3262 |
| 6 | 36.05 | 0.4143 | 32.66 | -2.9787 |
| 7 | 26.47 | 4.3305 | 18.92 | -3.2235 |
| 8 | 24.37 | 6.1084 | 16.41 | -1.8456 |
| 9 | 23.94 | 14.1380 | 12.11 | 2.3150 |
| 10 | 21.82 | -1.7322 | 21.66 | -1.8872 |
| 11 | 29.01 | 2.7070 | 26.40 | 0.1040 |
| 12 | 22.58 | 4.4769 | 19.32 | 1.2199 |
| 13 | 18.41 | 6.2060 | 14.36 | 2.1560 |
| 14 | 15.57 | 4.4724 | 12.25 | 1.1504 |
| 15 | 10.42 | 5.1223 | 6.60 | 1.2983 |
| 16 | 9.77 | 5.7719 | 5.45 | 1.4459 |
| 17 | 16.60 | 5.0964 | 12.19 | 0.6944 |
| 18 | 10.39 | 6.3916 | 5.06 | 1.0586 |
| 19 | 4.95 | 6.3541 | -0.37 | 1.0301 |
| 20 | 24.54 | 9.5609 | 16.57 | 1.5889 |
| 21 | 23.32 | 9.7915 | 15.56 | 2.0315 |
| 22 | 29.78 | 9.9710 | 23.27 | 3.4630 |
| 23 | 36.08 | 10.7251 | 28.79 | 3.4311 |
| 24 | 29.17 | 11.0689 | 21.72 | 3.6179 |
| 25 | 29.06 | 10.8653 | 21.10 | 2.9073 |
| 26 | 39.62 | 11.5428 | 32.58 | 4.5098 |
| MD | 5.38 | 0.73 | ||
| MAD | 5.81 | 1.95 | ||
| RMSD | 7.06 | 2.22 | ||
| max | 14.14 | 4.51 | ||
| min | -2.31 | -3.22 | ||