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.
| oBLYP | oBLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.38 | 1.3435 | 2.10 | 3.0585 |
| 2 | 1.21 | 3.2420 | 0.94 | 2.9740 |
| 3 | -0.01 | 2.5382 | 0.74 | 3.2872 |
| 4 | -5.50 | -1.6216 | -4.91 | -1.0286 |
| 5 | -15.38 | -8.3664 | -15.40 | -8.3864 |
| 6 | -8.71 | 1.2528 | -8.83 | 1.1258 |
| 7 | -20.60 | -0.4703 | -22.09 | -1.9573 |
| 8 | -29.43 | -4.0554 | -29.98 | -4.6084 |
| 9 | -27.92 | -1.4973 | -27.91 | -1.4943 |
| 10 | -24.78 | 2.0651 | -24.99 | 1.8561 |
| 11 | -24.43 | 1.8962 | -23.91 | 2.4182 |
| 12 | -25.15 | 4.0792 | -25.72 | 3.5102 |
| 13 | -25.52 | 7.2072 | -27.43 | 5.2962 |
| 14 | -28.73 | 5.1836 | -29.69 | 4.2156 |
| 15 | -38.55 | 0.3194 | -38.68 | 0.1924 |
| 16 | -38.98 | 8.0991 | -39.10 | 7.9791 |
| 17 | -47.75 | 0.6710 | -48.24 | 0.1830 |
| 18 | -51.52 | 8.9514 | -51.60 | 8.8744 |
| 19 | -62.31 | 2.4707 | -62.62 | 2.1577 |
| 20 | -57.77 | 10.9548 | -57.73 | 10.9858 |
| 21 | -65.70 | 15.0364 | -65.69 | 15.0534 |
| 22 | -104.79 | 4.2669 | -106.06 | 2.9979 |
| 23 | -124.22 | 10.0666 | -124.22 | 10.0666 |
| 24 | -147.07 | 4.4964 | -149.76 | 1.8054 |
| 25 | -209.88 | 2.8179 | -209.03 | 3.6679 |
| MD | 3.24 | 2.97 | ||
| MAD | 4.52 | 4.37 | ||
| RMSD | 5.87 | 5.72 | ||
| max | 15.04 | 15.05 | ||
| min | -8.37 | -8.39 | ||