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 | 2.55 | -7.2602 | 6.05 | -3.7595 |
| 2 | 4.19 | -5.4702 | 6.87 | -2.7948 |
| 3 | 3.34 | -8.0328 | 7.04 | -4.3350 |
| 4 | 3.11 | -5.9276 | 5.99 | -3.0497 |
| 5 | 4.70 | -4.0119 | 6.70 | -2.0136 |
| 6 | 5.82 | -5.0920 | 8.36 | -2.5536 |
| 7 | 4.72 | -8.3274 | 8.81 | -4.2383 |
| 8 | 5.31 | -6.5797 | 8.55 | -3.3371 |
| 9 | 4.28 | -9.2452 | 8.63 | -4.8953 |
| 10 | 2.51 | -8.9248 | 6.86 | -4.5686 |
| 11 | 1.62 | -11.3516 | 6.79 | -6.1766 |
| 12 | 2.19 | -10.5782 | 7.21 | -5.5572 |
| 13 | 4.18 | -7.0492 | 7.65 | -3.5795 |
| 14 | 2.77 | -7.3945 | 6.48 | -3.6776 |
| 15 | -1.39 | -16.4384 | 5.81 | -9.2419 |
| 16 | -0.85 | -3.2329 | -0.50 | -2.8828 |
| 17 | 5.20 | -5.4720 | 6.76 | -3.9102 |
| 18 | 1.27 | -5.0774 | 2.53 | -3.8250 |
| 19 | 7.22 | -7.6612 | 9.81 | -5.0659 |
| 20 | 1.62 | -9.0269 | 4.57 | -6.0752 |
| 21 | 3.18 | -6.9274 | 5.37 | -4.7438 |
| 22 | 0.66 | -8.4697 | 3.47 | -5.6624 |
| 23 | 3.05 | -7.4289 | 5.51 | -4.9663 |
| 24 | 2.88 | -6.9369 | 5.09 | -4.7339 |
| 25 | 4.18 | -15.1151 | 9.14 | -10.1568 |
| 26 | -5.03 | -14.6971 | 0.52 | -9.1529 |
| 27 | 2.42 | -12.7652 | 6.88 | -8.3095 |
| 28 | 12.07 | -13.9770 | 16.63 | -9.4204 |
| 29 | 8.53 | -14.9248 | 13.64 | -9.8112 |
| 30 | 10.26 | -17.6970 | 16.83 | -11.1297 |
| 31 | 11.63 | -13.7773 | 17.37 | -8.0441 |
| 32 | 10.43 | -17.1252 | 14.17 | -13.3866 |
| 33 | 15.60 | -23.9574 | 22.55 | -17.0067 |
| 34 | 7.17 | -25.2475 | 14.49 | -17.9342 |
| 35 | 20.81 | -30.6312 | 31.10 | -20.3447 |
| 36 | 17.99 | -29.0661 | 24.32 | -22.7380 |
| MD | -11.41 | -7.31 | ||
| MAD | 11.41 | 7.31 | ||
| RMSD | 13.29 | 8.93 | ||