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 | 166.83 | -0.9740 | 167.93 | 0.1340 |
| 2 | 197.98 | 4.5751 | 198.73 | 5.3341 |
| 3 | 216.08 | 6.3769 | 216.89 | 7.1939 |
| 4 | 227.67 | 7.9727 | 228.53 | 8.8297 |
| 5 | 209.90 | -2.0033 | 210.14 | -1.7573 |
| 6 | 170.02 | -1.5849 | 170.15 | -1.4539 |
| 7 | 157.53 | 0.1311 | 158.25 | 0.8541 |
| 8 | 158.83 | 2.0275 | 159.23 | 2.4345 |
| 9 | 191.67 | -1.0252 | 192.26 | -0.4362 |
| 10 | 175.22 | 1.0222 | 175.89 | 1.6892 |
| 11 | 139.11 | 1.3139 | 139.38 | 1.5809 |
| 12 | 105.00 | -1.2964 | 105.01 | -1.2934 |
| MD | 1.38 | 1.93 | ||
| MAD | 2.53 | 2.75 | ||
| RMSD | 3.44 | 3.84 | ||
| max | 7.97 | 8.83 | ||
| min | -2.00 | -1.76 | ||