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.
| oPWLYP | oPWLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -18.58 | -3.3754 | -18.15 | -2.9504 |
| 2 | -5.62 | -7.5209 | -5.12 | -7.0159 |
| 3 | 4.44 | -2.3613 | 4.67 | -2.1313 |
| 4 | -4.05 | -11.4463 | -3.18 | -10.5823 |
| 5 | -2.21 | -2.3131 | -1.47 | -1.5671 |
| 6 | -0.78 | -2.1770 | -0.14 | -1.5400 |
| 7 | -6.77 | -3.5739 | -6.26 | -3.0649 |
| 8 | -3.48 | -2.1779 | -2.98 | -1.6759 |
| 9 | -3.77 | -1.9703 | -3.25 | -1.4543 |
| 10 | -20.74 | -3.2377 | -20.40 | -2.9027 |
| 11 | -12.96 | -2.9572 | -12.69 | -2.6852 |
| 12 | -12.42 | -3.8207 | -12.25 | -3.6517 |
| 13 | -8.86 | -2.5550 | -8.45 | -2.1490 |
| 14 | -9.21 | -2.9057 | -8.79 | -2.4897 |
| 15 | -9.34 | -2.7424 | -8.99 | -2.3884 |
| 16 | -9.04 | -2.6449 | -8.71 | -2.3139 |
| 17 | -5.04 | -2.0409 | -4.29 | -1.2949 |
| 18 | -5.60 | -1.6985 | -5.57 | -1.6665 |
| 19 | -15.48 | -3.4758 | -15.15 | -3.1488 |
| 20 | 3.59 | -1.1099 | 4.07 | -0.6339 |
| 21 | -16.59 | -3.9902 | -15.98 | -3.3782 |
| 22 | -14.96 | -3.8580 | -14.61 | -3.5100 |
| 23 | -13.70 | -5.0994 | -13.30 | -4.6964 |
| 24 | -17.11 | -4.3085 | -16.17 | -3.3745 |
| 25 | -6.36 | -3.0556 | -6.02 | -2.7156 |
| 26 | -6.03 | -2.1341 | -5.54 | -1.6391 |
| 27 | -5.20 | -2.5048 | -4.67 | -1.9738 |
| 28 | -8.76 | -2.8639 | -8.43 | -2.5329 |
| 29 | -9.75 | -3.5483 | -9.19 | -2.9873 |
| 30 | -6.18 | -1.9781 | -5.92 | -1.7221 |
| 31 | -0.60 | -1.3015 | -0.42 | -1.1195 |
| 32 | -14.31 | -3.5146 | -14.07 | -3.2736 |
| 33 | -12.23 | -3.8305 | -11.95 | -3.5455 |
| 34 | 1.09 | -1.6077 | 1.34 | -1.3607 |
| 35 | -12.53 | -3.1284 | -12.39 | -2.9924 |
| 36 | -2.97 | -2.9727 | -2.44 | -2.4407 |
| 37 | -6.32 | -3.4161 | -5.74 | -2.8401 |
| 38 | -30.04 | -7.5385 | -29.54 | -7.0405 |
| 39 | -31.05 | -6.9549 | -30.32 | -6.2219 |
| 40 | -32.88 | -7.4781 | -32.29 | -6.8901 |
| 41 | -17.79 | -4.6863 | -17.61 | -4.5093 |
| 42 | -11.43 | -5.0275 | -9.70 | -3.2985 |
| 43 | -4.24 | -1.9439 | -3.13 | -0.8279 |
| MD | -3.55 | -3.07 | ||
| MAD | 3.55 | 3.07 | ||
| RMSD | 4.07 | 3.63 | ||
| max | -1.11 | -0.63 | ||
| min | -11.45 | -10.58 | ||