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 | 0.90 | 0.0687 | 0.71 | -0.1233 |
| 2 | 2.04 | -0.5593 | 3.19 | 0.5907 |
| 3 | 2.91 | -0.4590 | 3.85 | 0.4840 |
| 4 | 3.79 | -1.0794 | 5.20 | 0.3296 |
| 5 | 3.92 | -1.2566 | 5.48 | 0.3004 |
| 6 | 4.44 | -0.0266 | 5.05 | 0.5764 |
| 7 | 4.41 | -0.2664 | 5.07 | 0.3926 |
| 8 | 4.74 | -1.9479 | 6.53 | -0.1619 |
| 9 | 5.05 | -1.7015 | 6.79 | 0.0445 |
| 10 | 5.14 | -0.9390 | 6.31 | 0.2330 |
| 11 | 5.33 | -0.7203 | 6.50 | 0.4527 |
| 12 | 5.49 | -0.6791 | 6.00 | -0.1741 |
| 13 | 5.31 | -1.4406 | 6.90 | 0.1524 |
| 14 | 5.39 | -1.3237 | 6.57 | -0.1417 |
| 15 | 0.43 | 0.1580 | 0.19 | -0.0750 |
| 16 | 7.83 | 1.9076 | 3.90 | -2.0174 |
| 17 | 5.82 | 0.5314 | 2.02 | -3.2686 |
| MD | -0.57 | -0.14 | ||
| MAD | 0.89 | 0.56 | ||
| RMSD | 1.08 | 0.98 | ||
| max | 1.91 | 0.59 | ||
| min | -1.95 | -3.27 | ||