back to GMTKN30 main page
back to previous page

The ISOL22 subset - Results for mPWLYP

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 10.34 -30.2513 17.25 -23.3375
2 3.71 -7.9671 3.41 -8.2750
3 15.46 -19.4794 16.57 -18.3695
4 17.96 -7.9306 17.73 -8.1624
5 2.78 -16.0103 6.29 -12.5024
6 62.54 44.2425 55.36 37.0554
7 17.10 -5.2132 18.84 -3.4739
8 2.13 -5.7847 2.62 -5.2890
9 32.37 -5.7641 32.96 -5.1728
10 0.65 -0.3117 0.67 -0.2892
11 29.74 -5.3392 30.00 -5.0774
12 4.34 -0.8568 5.00 -0.2019
13 -1.65 -5.5197 -0.64 -4.5109
14 22.76 0.1720 22.07 -0.5156
15 -8.07 -19.1400 -7.25 -18.3235
16 9.56 -16.5204 11.61 -14.4674
17 23.06 6.0435 22.64 5.6230
18 4.27 -0.2527 3.36 -1.1623
19 -10.38 -23.7645 -8.82 -22.2007
20 -20.66 -21.1447 -16.01 -16.4937
21 7.42 -20.1869 8.67 -18.9361
22 12.81 -3.2433 14.15 -1.8953
MD -7.46 -6.64
MAD 12.05 10.52
RMSD 16.37 14.09