back to GMTKN30 main page
back to previous page

The RG6 subset - Results for MP2

All results were obtained with the def2-TZVPP and def2-QZVP basis sets and extrapolated to the CBS limit.
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.

MP2
# Result Res. - Ref.
1 0.02 -0.0604
2 0.27 -0.0063
3 0.29 -0.1064
4 0.87 0.3095
5 0.96 0.3099
6 1.14 0.3513
MD 0.13
MAD 0.19
RMSD 0.23