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 | -2.97 | -4.5919 | -2.87 | -4.4899 |
| 2 | 24.59 | 2.7105 | 24.08 | 2.1985 |
| 3 | 10.92 | 3.7180 | 10.59 | 3.3920 |
| 4 | 1.22 | 0.2297 | 0.82 | -0.1703 |
| 5 | 0.31 | -0.6228 | 1.04 | 0.1072 |
| 6 | 3.20 | 0.5786 | 2.79 | 0.1726 |
| 7 | 17.63 | 6.4849 | 17.15 | 5.9989 |
| 8 | 18.58 | -4.3200 | 18.42 | -4.4830 |
| 9 | 8.64 | 1.6996 | 8.35 | 1.4126 |
| 10 | 0.92 | -2.6616 | 3.33 | -0.2486 |
| 11 | -7.73 | -9.6412 | 1.39 | -0.5242 |
| 12 | 58.55 | 11.6037 | 57.31 | 10.3607 |
| 13 | 37.87 | 1.8323 | 36.83 | 0.7943 |
| 14 | 24.16 | -0.0433 | 24.11 | -0.0913 |
| 15 | 7.17 | -0.0919 | 7.10 | -0.1619 |
| 16 | 14.26 | 3.4532 | 14.23 | 3.4192 |
| 17 | 24.69 | -2.2862 | 25.26 | -1.7152 |
| 18 | 10.79 | -0.3680 | 10.33 | -0.8340 |
| 19 | 3.57 | -1.0314 | 3.57 | -1.0294 |
| 20 | 17.44 | -2.7879 | 17.33 | -2.8999 |
| 21 | 1.19 | 0.2454 | 1.02 | 0.0814 |
| 22 | 3.67 | 0.4409 | 3.92 | 0.6869 |
| 23 | 4.37 | -0.8881 | 4.65 | -0.6101 |
| 24 | 10.10 | -2.4228 | 10.06 | -2.4608 |
| 25 | 28.69 | 2.1990 | 28.65 | 2.1590 |
| 26 | 15.02 | -3.1407 | 14.82 | -3.3397 |
| 27 | 56.03 | -8.1401 | 57.01 | -7.1551 |
| 28 | 34.92 | 3.6987 | 34.72 | 3.4987 |
| 29 | 5.73 | -6.1707 | 5.56 | -6.3417 |
| 30 | 8.97 | -0.5285 | 8.41 | -1.0945 |
| 31 | 8.15 | -5.9037 | 9.08 | -4.9707 |
| 32 | 0.28 | -6.8153 | 0.74 | -6.3603 |
| 33 | 9.61 | 3.9915 | 8.06 | 2.4435 |
| 34 | 7.08 | -0.1843 | 7.48 | 0.2157 |
| MD | -0.58 | -0.35 | ||
| MAD | 3.10 | 2.53 | ||
| RMSD | 4.23 | 3.54 | ||
| max | 11.60 | 10.36 | ||
| min | -9.64 | -7.16 | ||