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.
| BLYP | BLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.00 | 0.3971 | 0.36 | -0.2339 |
| 2 | 1.03 | 0.4134 | 0.33 | -0.2876 |
| 3 | 2.20 | 1.2360 | 0.44 | -0.5230 |
| 4 | 3.72 | 0.9027 | 2.09 | -0.7213 |
| 5 | 1.03 | 0.4371 | 0.30 | -0.2989 |
| 6 | 1.06 | 0.4576 | 0.28 | -0.3204 |
| 7 | 2.29 | 1.3568 | 0.35 | -0.5862 |
| 8 | 2.14 | 0.9597 | 0.64 | -0.5373 |
| 9 | 2.09 | 0.7851 | 0.66 | -0.6379 |
| 10 | 3.44 | 2.1900 | 0.38 | -0.8660 |
| 11 | 3.70 | 1.0641 | 1.87 | -0.7619 |
| 12 | 3.73 | 0.9901 | 1.94 | -0.8009 |
| 13 | 4.69 | 1.4027 | 2.24 | -1.0443 |
| 14 | 4.93 | 1.8429 | 1.84 | -1.2411 |
| 15 | 6.65 | 1.7239 | 3.37 | -1.5571 |
| MD | 1.08 | -0.69 | ||
| MAD | 1.08 | 0.69 | ||
| RMSD | 1.20 | 0.78 | ||
| max | 2.19 | -0.23 | ||
| min | 0.40 | -1.56 | ||