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.
| oBLYP | oBLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 166.30 | -1.5017 | 166.78 | -1.0217 |
| 2 | 197.07 | 3.6718 | 197.50 | 4.1038 |
| 3 | 215.14 | 5.4393 | 215.59 | 5.8943 |
| 4 | 226.72 | 7.0218 | 227.20 | 7.4968 |
| 5 | 209.47 | -2.4327 | 209.57 | -2.3327 |
| 6 | 169.71 | -1.8892 | 169.76 | -1.8352 |
| 7 | 157.06 | -0.3362 | 157.44 | 0.0418 |
| 8 | 158.02 | 1.2160 | 158.31 | 1.5110 |
| 9 | 190.90 | -1.7969 | 191.55 | -1.1489 |
| 10 | 174.60 | 0.3991 | 174.94 | 0.7391 |
| 11 | 138.61 | 0.8088 | 138.73 | 0.9288 |
| 12 | 104.74 | -1.5568 | 104.75 | -1.5548 |
| MD | 0.75 | 1.07 | ||
| MAD | 2.34 | 2.38 | ||
| RMSD | 3.06 | 3.23 | ||
| max | 7.02 | 7.50 | ||
| min | -2.43 | -2.33 | ||