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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| MPW1B95 | MPW1B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 15.66 | -2.4761 | 15.46 | -2.6831 |
| 2 | 73.29 | -9.9285 | 72.99 | -10.2275 |
| 3 | 37.45 | -4.7269 | 37.39 | -4.7856 |
| 4 | 37.45 | -4.7269 | 37.39 | -4.7856 |
| 5 | 15.73 | -2.2740 | 15.69 | -2.3062 |
| 6 | 15.73 | -2.2740 | 15.69 | -2.3062 |
| 7 | 28.12 | -2.2601 | 27.82 | -2.5571 |
| 8 | 51.01 | -6.0084 | 50.43 | -6.5941 |
| 9 | -2.65 | -4.9162 | -2.73 | -4.9964 |
| 10 | 100.58 | -5.5983 | 100.50 | -5.6804 |
| 11 | 2.51 | -4.9188 | 1.78 | -5.6510 |
| 12 | 55.43 | -4.7384 | 54.99 | -5.1846 |
| 13 | -3.31 | -2.9727 | -3.92 | -3.5764 |
| 14 | -3.31 | -2.9727 | -3.92 | -3.5764 |
| 15 | 12.13 | -1.2503 | 12.27 | -1.1135 |
| 16 | 12.13 | -1.2503 | 12.27 | -1.1135 |
| 17 | 1.22 | -1.8841 | 0.25 | -2.8490 |
| 18 | 1.22 | -1.8841 | 0.25 | -2.8490 |
| 19 | 11.75 | -1.8589 | 11.70 | -1.9148 |
| 20 | 11.75 | -1.8589 | 11.70 | -1.9148 |
| 21 | -16.28 | -3.7351 | -17.05 | -4.5097 |
| 22 | 20.78 | 0.6655 | 19.93 | -0.1765 |
| 23 | 1.63 | -1.2572 | 1.65 | -1.2435 |
| 24 | 29.98 | 0.3636 | 29.98 | 0.3630 |
| 25 | -6.32 | -3.5363 | -7.08 | -4.3010 |
| 26 | 15.62 | -1.7056 | 14.95 | -2.3773 |
| 27 | 8.66 | -2.2963 | 8.58 | -2.3761 |
| 28 | 48.79 | 1.5865 | 48.48 | 1.2763 |
| 29 | 10.76 | -3.9333 | 10.69 | -4.0042 |
| 30 | 11.73 | 1.0089 | 11.67 | 0.9546 |
| 31 | 1.57 | -1.5963 | 1.33 | -1.8435 |
| 32 | 24.46 | 1.7762 | 24.28 | 1.6048 |
| 33 | 1.55 | -0.1667 | 1.17 | -0.5506 |
| 34 | 42.32 | 0.5740 | 42.09 | 0.3416 |
| 35 | 4.89 | -1.9557 | 3.75 | -3.0969 |
| 36 | 32.88 | -0.0929 | 32.68 | -0.2921 |
| 37 | 46.28 | -1.8840 | 46.33 | -1.8302 |
| 38 | 32.98 | -0.1314 | 33.02 | -0.0895 |
| 39 | 3.29 | -2.4114 | 3.18 | -2.5235 |
| 40 | 3.65 | -5.0506 | 3.54 | -5.1637 |
| 41 | 1.63 | -3.4745 | 1.43 | -3.6693 |
| 42 | 17.99 | -3.2060 | 17.80 | -3.3979 |
| 43 | 8.04 | -4.0600 | 7.74 | -4.3637 |
| 44 | 13.33 | -1.9716 | 13.04 | -2.2594 |
| 45 | 3.32 | -3.3785 | 2.86 | -3.8397 |
| 46 | 14.40 | -5.1986 | 13.93 | -5.6726 |
| 47 | 7.51 | -2.0882 | 7.48 | -2.1199 |
| 48 | 7.51 | -2.0882 | 7.48 | -2.1199 |
| 49 | -0.20 | -3.4016 | -0.72 | -3.9178 |
| 50 | 8.79 | -3.9106 | 8.27 | -4.4343 |
| 51 | -1.47 | -3.1667 | -2.07 | -3.7739 |
| 52 | 4.18 | -3.7174 | 3.59 | -4.3097 |
| 53 | 0.42 | -2.9838 | -0.17 | -3.5662 |
| 54 | 16.28 | -3.6248 | 15.49 | -4.4101 |
| 55 | -3.57 | -5.3743 | -3.77 | -5.5679 |
| 56 | 28.22 | -5.1762 | 28.03 | -5.3695 |
| 57 | 10.58 | -3.1229 | 10.23 | -3.4652 |
| 58 | 3.77 | -4.3315 | 3.41 | -4.6895 |
| 59 | 1.62 | -1.4839 | 1.44 | -1.6647 |
| 60 | 21.77 | -1.4333 | 21.52 | -1.6796 |
| 61 | 7.27 | -3.4334 | 7.13 | -3.5674 |
| 62 | 8.79 | -4.3132 | 8.65 | -4.4475 |
| 63 | 2.42 | -1.0759 | 2.18 | -1.3183 |
| 64 | 14.17 | -3.1341 | 13.90 | -3.3965 |
| 65 | 5.15 | -4.6546 | 5.05 | -4.7519 |
| 66 | 3.99 | -6.4140 | 3.89 | -6.5119 |
| 67 | 5.04 | -2.9640 | 4.55 | -3.4484 |
| 68 | 19.40 | -2.9981 | 18.93 | -3.4712 |
| 69 | 7.14 | -0.3644 | 6.35 | -1.1543 |
| 70 | 16.72 | -1.5775 | 16.13 | -2.1661 |
| 71 | 8.75 | -1.6518 | 8.05 | -2.3523 |
| 72 | 15.62 | -1.7838 | 14.72 | -2.6798 |
| 73 | 11.34 | -3.1550 | 10.78 | -3.7173 |
| 74 | 13.43 | -4.3660 | 12.87 | -4.9337 |
| 75 | 37.47 | -0.9334 | 37.41 | -0.9934 |
| 76 | 37.47 | -0.9334 | 37.41 | -0.9934 |
| MD | -2.70 | -3.04 | ||
| MAD | 2.86 | 3.15 | ||
| RMSD | 3.35 | 3.64 | ||