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.
| mPWLYP | mPWLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -18.70 | -3.4970 | -18.27 | -3.0710 |
| 2 | -5.59 | -7.4924 | -5.09 | -6.9864 |
| 3 | 4.57 | -2.2294 | 4.81 | -1.9854 |
| 4 | -4.90 | -12.2979 | -3.70 | -11.0979 |
| 5 | -2.26 | -2.3617 | -1.52 | -1.6167 |
| 6 | -0.82 | -2.2238 | -0.18 | -1.5848 |
| 7 | -6.89 | -3.6917 | -6.36 | -3.1577 |
| 8 | -3.54 | -2.2366 | -3.03 | -1.7346 |
| 9 | -3.76 | -1.9564 | -3.26 | -1.4614 |
| 10 | -20.81 | -3.3062 | -20.43 | -2.9342 |
| 11 | -13.04 | -3.0418 | -12.73 | -2.7288 |
| 12 | -12.50 | -3.8990 | -12.30 | -3.7010 |
| 13 | -8.92 | -2.6178 | -8.48 | -2.1788 |
| 14 | -9.27 | -2.9715 | -8.82 | -2.5185 |
| 15 | -9.41 | -2.8147 | -9.05 | -2.4457 |
| 16 | -9.12 | -2.7177 | -8.77 | -2.3677 |
| 17 | -5.07 | -2.0737 | -4.32 | -1.3227 |
| 18 | -5.54 | -1.6363 | -5.46 | -1.5613 |
| 19 | -15.46 | -3.4643 | -15.11 | -3.1143 |
| 20 | 3.64 | -1.0599 | 4.12 | -0.5799 |
| 21 | -16.58 | -3.9819 | -15.94 | -3.3359 |
| 22 | -15.01 | -3.9104 | -14.59 | -3.4924 |
| 23 | -13.71 | -5.1122 | -13.27 | -4.6722 |
| 24 | -17.11 | -4.3063 | -16.11 | -3.3093 |
| 25 | -6.37 | -3.0685 | -5.99 | -2.6915 |
| 26 | -5.97 | -2.0725 | -5.45 | -1.5485 |
| 27 | -5.21 | -2.5086 | -4.58 | -1.8816 |
| 28 | -8.73 | -2.8316 | -8.43 | -2.5296 |
| 29 | -9.72 | -3.5236 | -9.24 | -3.0406 |
| 30 | -6.15 | -1.9470 | -5.87 | -1.6690 |
| 31 | -0.66 | -1.3605 | -0.50 | -1.1995 |
| 32 | -14.30 | -3.5014 | -14.02 | -3.2214 |
| 33 | -12.23 | -3.8309 | -11.98 | -3.5789 |
| 34 | 1.11 | -1.5910 | 1.38 | -1.3170 |
| 35 | -12.52 | -3.1205 | -12.33 | -2.9275 |
| 36 | -3.00 | -2.9951 | -2.45 | -2.4481 |
| 37 | -6.29 | -3.3915 | -5.69 | -2.7925 |
| 38 | -30.03 | -7.5258 | -29.52 | -7.0238 |
| 39 | -31.07 | -6.9686 | -30.29 | -6.1886 |
| 40 | -32.89 | -7.4934 | -32.26 | -6.8554 |
| 41 | -17.86 | -4.7571 | -17.65 | -4.5501 |
| 42 | -11.39 | -4.9938 | -9.70 | -3.3028 |
| 43 | -4.28 | -1.9781 | -3.19 | -0.8911 |
| MD | -3.59 | -3.08 | ||
| MAD | 3.59 | 3.08 | ||
| RMSD | 4.14 | 3.66 | ||
| max | -1.06 | -0.58 | ||
| min | -12.30 | -11.10 | ||