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.
| mPWLYP | mPWLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -18.70 | -3.4970 | -18.41 | -3.2147 |
| 2 | -5.59 | -7.4924 | -5.25 | -7.1503 |
| 3 | 4.57 | -2.2294 | 4.81 | -1.9944 |
| 4 | -5.05 | -12.0473 | -4.39 | -11.3934 |
| 5 | -2.26 | -2.3617 | -1.84 | -1.9355 |
| 6 | -0.82 | -2.2238 | -0.44 | -1.8408 |
| 7 | -6.89 | -3.6917 | -6.56 | -3.3619 |
| 8 | -3.54 | -2.2366 | -3.28 | -1.9752 |
| 9 | -3.76 | -1.9564 | -3.48 | -1.6813 |
| 10 | -20.81 | -3.3062 | -20.61 | -3.1062 |
| 11 | -13.04 | -3.0418 | -12.83 | -2.8288 |
| 12 | -12.50 | -3.8990 | -12.38 | -3.7801 |
| 13 | -8.92 | -2.6178 | -8.66 | -2.3647 |
| 14 | -9.27 | -2.9715 | -9.01 | -2.7139 |
| 15 | -9.41 | -2.8147 | -9.13 | -2.5255 |
| 16 | -9.12 | -2.7177 | -8.84 | -2.4387 |
| 17 | -5.07 | -2.0737 | -4.73 | -1.7332 |
| 18 | -5.54 | -1.6363 | -5.45 | -1.5477 |
| 19 | -15.46 | -3.4643 | -15.29 | -3.2929 |
| 20 | 3.64 | -1.0599 | 3.86 | -0.8430 |
| 21 | -16.58 | -3.9819 | -16.30 | -3.6981 |
| 22 | -15.01 | -3.9104 | -14.82 | -3.7169 |
| 23 | -13.71 | -5.1122 | -13.46 | -4.8606 |
| 24 | -17.11 | -4.3063 | -16.67 | -3.8691 |
| 25 | -6.37 | -3.0685 | -6.06 | -2.7626 |
| 26 | -5.97 | -2.0725 | -5.67 | -1.7698 |
| 27 | -5.21 | -2.5086 | -4.99 | -2.2869 |
| 28 | -8.73 | -2.8316 | -8.45 | -2.5514 |
| 29 | -9.72 | -3.5236 | -9.34 | -3.1399 |
| 30 | -6.15 | -1.9470 | -6.03 | -1.8309 |
| 31 | -0.66 | -1.3605 | -0.56 | -1.2570 |
| 32 | -14.30 | -3.5014 | -14.11 | -3.3135 |
| 33 | -12.23 | -3.8309 | -12.02 | -3.6176 |
| 34 | 1.11 | -1.5910 | 1.27 | -1.4261 |
| 35 | -12.52 | -3.1205 | -12.39 | -2.9944 |
| 36 | -3.00 | -2.9951 | -2.63 | -2.6263 |
| 37 | -6.29 | -3.3915 | -5.95 | -3.0533 |
| 38 | -30.03 | -7.5258 | -29.73 | -7.2325 |
| 39 | -31.07 | -6.9686 | -30.64 | -6.5375 |
| 40 | -32.89 | -7.4934 | -32.44 | -7.0396 |
| 41 | -17.86 | -4.7571 | -17.74 | -4.6368 |
| 42 | -11.39 | -4.9938 | -10.56 | -4.1597 |
| 43 | -4.28 | -1.9781 | -3.77 | -1.4722 |
| MD | -3.58 | -3.29 | ||
| MAD | 3.58 | 3.29 | ||
| RMSD | 4.13 | 3.84 | ||