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 | 0.82 | 1.7803 | 2.27 | 3.2285 |
| 2 | 1.35 | 3.3834 | 1.00 | 3.0296 |
| 3 | -0.47 | 2.0818 | 0.33 | 2.8781 |
| 4 | -5.77 | -1.8928 | -5.36 | -1.4793 |
| 5 | -15.05 | -8.0416 | -15.12 | -8.1124 |
| 6 | -8.62 | 1.3406 | -8.58 | 1.3806 |
| 7 | -20.19 | -0.0572 | -21.32 | -1.1879 |
| 8 | -29.18 | -3.8118 | -29.65 | -4.2783 |
| 9 | -27.98 | -1.5578 | -27.97 | -1.5515 |
| 10 | -24.66 | 2.1880 | -25.04 | 1.8073 |
| 11 | -25.24 | 1.0890 | -24.54 | 1.7938 |
| 12 | -24.76 | 4.4686 | -25.07 | 4.1598 |
| 13 | -24.17 | 8.5635 | -25.38 | 7.3477 |
| 14 | -28.26 | 5.6521 | -28.68 | 5.2262 |
| 15 | -37.83 | 1.0411 | -37.86 | 1.0094 |
| 16 | -38.55 | 8.5343 | -39.20 | 7.8827 |
| 17 | -47.43 | 0.9940 | -47.66 | 0.7593 |
| 18 | -51.24 | 9.2317 | -51.15 | 9.3231 |
| 19 | -61.52 | 3.2626 | -61.58 | 3.1959 |
| 20 | -57.55 | 11.1736 | -57.47 | 11.2524 |
| 21 | -66.09 | 14.6489 | -66.00 | 14.7400 |
| 22 | -103.28 | 5.7818 | -104.06 | 5.0049 |
| 23 | -123.77 | 10.5167 | -123.77 | 10.5185 |
| 24 | -144.98 | 6.5885 | -146.94 | 4.6256 |
| 25 | -210.19 | 2.5104 | -210.17 | 2.5307 |
| MD | 3.58 | 3.40 | ||
| MAD | 4.81 | 4.73 | ||
| RMSD | 6.14 | 5.98 | ||