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 | -2.91 | -4.5308 | -2.77 | -4.3938 |
| 2 | 24.61 | 2.7312 | 23.93 | 2.0492 |
| 3 | 10.90 | 3.7004 | 10.47 | 3.2664 |
| 4 | 1.27 | 0.2773 | 0.73 | -0.2567 |
| 5 | 0.15 | -0.7767 | 1.13 | 0.1963 |
| 6 | 3.27 | 0.6487 | 2.73 | 0.1067 |
| 7 | 17.67 | 6.5239 | 17.03 | 5.8759 |
| 8 | 18.34 | -4.5603 | 18.12 | -4.7773 |
| 9 | 8.69 | 1.7526 | 8.31 | 1.3696 |
| 10 | 0.45 | -3.1276 | 3.67 | 0.0904 |
| 11 | -9.07 | -10.9795 | 3.09 | 1.1775 |
| 12 | 58.71 | 11.7557 | 57.05 | 10.0977 |
| 13 | 38.00 | 1.9615 | 36.62 | 0.5775 |
| 14 | 24.15 | -0.0487 | 24.09 | -0.1117 |
| 15 | 7.16 | -0.1004 | 7.07 | -0.1934 |
| 16 | 14.20 | 3.3908 | 14.16 | 3.3458 |
| 17 | 24.60 | -2.3816 | 25.36 | -1.6206 |
| 18 | 10.67 | -0.4863 | 10.05 | -1.1083 |
| 19 | 3.58 | -1.0184 | 3.58 | -1.0164 |
| 20 | 17.37 | -2.8581 | 17.22 | -3.0061 |
| 21 | 1.18 | 0.2395 | 0.96 | 0.0215 |
| 22 | 3.50 | 0.2671 | 3.83 | 0.5951 |
| 23 | 4.37 | -0.8948 | 4.74 | -0.5238 |
| 24 | 10.10 | -2.4205 | 10.05 | -2.4705 |
| 25 | 28.63 | 2.1410 | 28.58 | 2.0870 |
| 26 | 14.99 | -3.1722 | 14.72 | -3.4372 |
| 27 | 55.79 | -8.3806 | 57.10 | -7.0666 |
| 28 | 34.98 | 3.7643 | 34.72 | 3.4973 |
| 29 | 5.62 | -6.2762 | 5.40 | -6.5042 |
| 30 | 9.03 | -0.4705 | 8.27 | -1.2255 |
| 31 | 7.93 | -6.1212 | 9.17 | -4.8772 |
| 32 | -0.21 | -7.3113 | 0.40 | -6.7043 |
| 33 | 9.95 | 4.3338 | 7.89 | 2.2698 |
| 34 | 6.98 | -0.2847 | 7.51 | 0.2483 |
| MD | -0.67 | -0.37 | ||
| MAD | 3.23 | 2.53 | ||
| RMSD | 4.42 | 3.54 | ||
| max | 11.76 | 10.10 | ||
| min | -10.98 | -7.07 | ||