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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| BLYP | BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 166.83 | -0.9740 | 166.96 | -0.8374 |
| 2 | 197.98 | 4.5751 | 198.34 | 4.9426 |
| 3 | 216.08 | 6.3769 | 216.45 | 6.7461 |
| 4 | 227.67 | 7.9727 | 228.04 | 8.3443 |
| 5 | 209.90 | -2.0033 | 209.94 | -1.9616 |
| 6 | 170.02 | -1.5849 | 170.04 | -1.5610 |
| 7 | 157.53 | 0.1311 | 157.65 | 0.2463 |
| 8 | 158.83 | 2.0275 | 159.19 | 2.3917 |
| 9 | 191.67 | -1.0252 | 192.15 | -0.5546 |
| 10 | 175.22 | 1.0222 | 175.33 | 1.1270 |
| 11 | 139.11 | 1.3139 | 139.15 | 1.3538 |
| 12 | 105.00 | -1.2964 | 105.00 | -1.2962 |
| MD | 1.38 | 1.58 | ||
| MAD | 2.53 | 2.61 | ||
| RMSD | 3.44 | 3.62 | ||