back to GMTKN30 main page
back to previous page

The AL2X subset - Results for PWPB95

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. J. Chem. Theory Comput. 2011, 7, 291-309.

PWPB95 PWPB95-D3
# Result Res. - Ref. Result Res. - Ref.
1 38.33 2.5294 38.76 2.9557
2 49.95 -2.6459 50.58 -2.0218
3 30.61 -0.7946 32.32 0.9246
4 27.31 -1.0890 29.75 1.3496
5 37.18 -0.6204 38.41 0.6129
6 29.51 -0.4860 31.40 1.3992
7 21.24 -0.1638 23.88 2.4809
MD -0.47 1.10
MAD 1.19 1.68
RMSD 1.51 1.85