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 | -18.57 | -3.3748 | -18.14 | -2.9398 |
| 2 | -5.62 | -7.5163 | -5.10 | -7.0013 |
| 3 | 4.44 | -2.3553 | 4.68 | -2.1153 |
| 4 | -4.07 | -11.4746 | -3.20 | -10.6006 |
| 5 | -2.21 | -2.3131 | -1.46 | -1.5571 |
| 6 | -0.78 | -2.1772 | -0.13 | -1.5302 |
| 7 | -6.76 | -3.5627 | -6.24 | -3.0437 |
| 8 | -3.48 | -2.1809 | -2.97 | -1.6689 |
| 9 | -3.77 | -1.9710 | -3.24 | -1.4450 |
| 10 | -20.74 | -3.2417 | -20.40 | -2.8967 |
| 11 | -12.95 | -2.9541 | -12.67 | -2.6721 |
| 12 | -12.41 | -3.8150 | -12.24 | -3.6360 |
| 13 | -8.86 | -2.5565 | -8.44 | -2.1405 |
| 14 | -9.21 | -2.9064 | -8.78 | -2.4804 |
| 15 | -9.34 | -2.7442 | -8.98 | -2.3802 |
| 16 | -9.05 | -2.6473 | -8.71 | -2.3063 |
| 17 | -5.04 | -2.0417 | -4.29 | -1.2857 |
| 18 | -5.59 | -1.6936 | -5.55 | -1.6516 |
| 19 | -15.48 | -3.4779 | -15.14 | -3.1409 |
| 20 | 3.59 | -1.1069 | 4.08 | -0.6209 |
| 21 | -16.59 | -3.9936 | -15.97 | -3.3716 |
| 22 | -14.96 | -3.8572 | -14.60 | -3.4992 |
| 23 | -13.70 | -5.0996 | -13.29 | -4.6866 |
| 24 | -17.11 | -4.3140 | -16.17 | -3.3700 |
| 25 | -6.35 | -3.0510 | -6.00 | -2.7010 |
| 26 | -6.03 | -2.1294 | -5.52 | -1.6244 |
| 27 | -5.20 | -2.5045 | -4.66 | -1.9635 |
| 28 | -8.76 | -2.8598 | -8.42 | -2.5188 |
| 29 | -9.74 | -3.5442 | -9.17 | -2.9732 |
| 30 | -6.18 | -1.9770 | -5.91 | -1.7110 |
| 31 | -0.60 | -1.3026 | -0.41 | -1.1106 |
| 32 | -14.32 | -3.5222 | -14.07 | -3.2712 |
| 33 | -12.24 | -3.8353 | -11.94 | -3.5403 |
| 34 | 1.09 | -1.6107 | 1.35 | -1.3537 |
| 35 | -12.54 | -3.1360 | -12.39 | -2.9900 |
| 36 | -2.97 | -2.9682 | -2.43 | -2.4262 |
| 37 | -6.32 | -3.4185 | -5.73 | -2.8325 |
| 38 | -30.05 | -7.5464 | -29.54 | -7.0384 |
| 39 | -31.06 | -6.9632 | -30.32 | -6.2202 |
| 40 | -32.89 | -7.4931 | -32.30 | -6.8951 |
| 41 | -17.79 | -4.6857 | -17.60 | -4.4987 |
| 42 | -11.43 | -5.0266 | -9.69 | -3.2876 |
| 43 | -4.24 | -1.9449 | -3.12 | -0.8189 |
| MD | -3.56 | -3.07 | ||
| MAD | 3.56 | 3.07 | ||
| RMSD | 4.08 | 3.62 | ||
| max | -1.11 | -0.62 | ||
| min | -11.47 | -10.60 | ||