back to GMTKN30 main page
back to previous page

The AL2X 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 33.29 -2.5114 34.10 -1.7017
2 42.25 -10.3469 43.46 -9.1400
3 20.37 -11.0279 23.49 -7.9052
4 16.09 -12.3057 20.45 -7.9478
5 30.50 -7.2981 33.11 -4.6865
6 19.90 -10.0974 23.86 -6.1377
7 8.18 -13.2225 13.63 -7.7739
MD -9.54 -6.47
MAD 9.54 6.47
RMSD 10.12 6.89