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 | 0.88 | 0.0538 | 0.72 | -0.1142 |
| 2 | 1.81 | -0.7938 | 2.81 | 0.2122 |
| 3 | 2.65 | -0.7248 | 3.47 | 0.1012 |
| 4 | 3.70 | -1.1746 | 4.93 | 0.0584 |
| 5 | 3.87 | -1.3058 | 5.24 | 0.0572 |
| 6 | 4.09 | -0.3815 | 4.62 | 0.1465 |
| 7 | 4.16 | -0.5212 | 4.73 | 0.0548 |
| 8 | 4.80 | -1.8901 | 6.36 | -0.3271 |
| 9 | 4.99 | -1.7552 | 6.52 | -0.2272 |
| 10 | 5.00 | -1.0760 | 6.03 | -0.0500 |
| 11 | 5.09 | -0.9574 | 6.12 | 0.0696 |
| 12 | 5.34 | -0.8280 | 5.78 | -0.3860 |
| 13 | 5.36 | -1.3873 | 6.76 | 0.0057 |
| 14 | 5.40 | -1.3149 | 6.43 | -0.2809 |
| 15 | 0.32 | 0.0473 | 0.11 | -0.1557 |
| 16 | 8.09 | 2.1700 | 4.66 | -1.2640 |
| 17 | 6.34 | 1.0544 | 3.02 | -2.2706 |
| MD | -0.63 | -0.26 | ||
| MAD | 1.03 | 0.34 | ||
| RMSD | 1.18 | 0.65 | ||
| max | 2.17 | 0.21 | ||
| min | -1.89 | -2.27 | ||