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 | 7.99 | -10.1461 | 7.78 | -10.3621 |
| 2 | 58.99 | -24.2285 | 58.75 | -24.4735 |
| 3 | 26.11 | -16.0726 | 25.90 | -16.2786 |
| 4 | 26.11 | -16.0726 | 25.90 | -16.2786 |
| 5 | 9.01 | -8.9882 | 8.96 | -9.0392 |
| 6 | 9.01 | -8.9882 | 8.96 | -9.0392 |
| 7 | 15.91 | -14.4746 | 15.44 | -14.9446 |
| 8 | 40.98 | -16.0394 | 40.46 | -16.5624 |
| 9 | -11.86 | -14.1339 | -11.96 | -14.2279 |
| 10 | 79.48 | -26.6965 | 79.39 | -26.7915 |
| 11 | -6.75 | -14.1837 | -7.75 | -15.1797 |
| 12 | 40.97 | -19.2011 | 40.02 | -20.1451 |
| 13 | -11.35 | -11.0068 | -11.83 | -11.4868 |
| 14 | -11.35 | -11.0068 | -11.83 | -11.4868 |
| 15 | 5.36 | -8.0218 | 5.71 | -7.6658 |
| 16 | 5.36 | -8.0218 | 5.71 | -7.6658 |
| 17 | -5.75 | -8.8537 | -6.60 | -9.7007 |
| 18 | -5.75 | -8.8537 | -6.60 | -9.7007 |
| 19 | 5.17 | -8.4433 | 5.40 | -8.2123 |
| 20 | 5.17 | -8.4433 | 5.40 | -8.2123 |
| 21 | -22.76 | -10.2226 | -23.38 | -10.8426 |
| 22 | 11.90 | -8.2130 | 11.24 | -8.8740 |
| 23 | -2.51 | -5.4049 | -2.31 | -5.2039 |
| 24 | 21.06 | -8.5590 | 21.43 | -8.1880 |
| 25 | -14.17 | -11.3895 | -15.16 | -12.3825 |
| 26 | 6.18 | -11.1484 | 5.61 | -11.7194 |
| 27 | 1.39 | -9.5691 | 1.17 | -9.7921 |
| 28 | 41.01 | -6.1902 | 40.94 | -6.2572 |
| 29 | 4.47 | -10.2204 | 4.40 | -10.2884 |
| 30 | 8.37 | -2.3512 | 8.32 | -2.4032 |
| 31 | -2.64 | -5.8104 | -2.84 | -6.0094 |
| 32 | 23.17 | 0.4882 | 23.00 | 0.3242 |
| 33 | -1.24 | -2.9616 | -1.98 | -3.7026 |
| 34 | 38.02 | -3.7256 | 37.59 | -4.1606 |
| 35 | 3.65 | -3.2006 | 1.44 | -5.4096 |
| 36 | 25.59 | -7.3812 | 25.13 | -7.8362 |
| 37 | 46.68 | -1.4794 | 46.75 | -1.4064 |
| 38 | 31.79 | -1.3223 | 31.83 | -1.2763 |
| 39 | -2.60 | -8.2985 | -2.65 | -8.3505 |
| 40 | 1.17 | -7.5252 | 1.12 | -7.5782 |
| 41 | -4.64 | -9.7375 | -4.91 | -10.0095 |
| 42 | 10.19 | -11.0146 | 9.92 | -11.2756 |
| 43 | 5.94 | -6.1583 | 5.31 | -6.7903 |
| 44 | 7.46 | -7.8353 | 6.88 | -8.4153 |
| 45 | -3.66 | -10.3637 | -4.50 | -11.1957 |
| 46 | 9.64 | -9.9637 | 8.76 | -10.8367 |
| 47 | 2.23 | -7.3738 | 2.15 | -7.4538 |
| 48 | 2.23 | -7.3738 | 2.15 | -7.4538 |
| 49 | -10.34 | -13.5369 | -11.17 | -14.3739 |
| 50 | 0.32 | -12.3837 | -0.55 | -13.2527 |
| 51 | -4.19 | -5.8929 | -5.11 | -6.8149 |
| 52 | 1.10 | -6.7967 | 0.23 | -7.6677 |
| 53 | -7.04 | -10.4439 | -8.03 | -11.4339 |
| 54 | 11.44 | -8.4630 | 9.98 | -9.9220 |
| 55 | -12.22 | -14.0232 | -12.33 | -14.1322 |
| 56 | 20.51 | -12.8934 | 20.40 | -13.0014 |
| 57 | 1.10 | -12.6017 | 0.54 | -13.1557 |
| 58 | 0.62 | -7.4834 | 0.01 | -8.0884 |
| 59 | -2.99 | -6.0938 | -3.31 | -6.4088 |
| 60 | 20.53 | -2.6732 | 19.83 | -3.3732 |
| 61 | 1.05 | -9.6456 | 1.01 | -9.6936 |
| 62 | 0.01 | -13.0868 | -0.04 | -13.1358 |
| 63 | -2.60 | -6.0962 | -2.80 | -6.3012 |
| 64 | 12.73 | -4.5731 | 12.41 | -4.8931 |
| 65 | -9.66 | -19.4613 | -9.70 | -19.4953 |
| 66 | -4.85 | -15.2468 | -4.88 | -15.2808 |
| 67 | 2.38 | -5.6176 | 1.31 | -6.6876 |
| 68 | 12.41 | -9.9918 | 11.37 | -11.0288 |
| 69 | 4.78 | -2.7158 | 3.18 | -4.3168 |
| 70 | 9.63 | -8.6710 | 8.49 | -9.8110 |
| 71 | 3.94 | -6.4566 | 2.46 | -7.9386 |
| 72 | 11.77 | -5.6289 | 9.85 | -7.5479 |
| 73 | 6.73 | -7.7701 | 5.46 | -9.0371 |
| 74 | 9.38 | -8.4233 | 8.10 | -9.6993 |
| 75 | 34.86 | -3.5434 | 34.45 | -3.9494 |
| 76 | 34.86 | -3.5434 | 34.45 | -3.9494 |
| MD | -9.21 | -9.69 | ||
| MAD | 9.22 | 9.70 | ||
| RMSD | 10.41 | 10.82 | ||
| max | 0.49 | 0.32 | ||
| min | -26.70 | -26.79 | ||