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 | -2.68 | -1.6755 |
2 | 16.50 | 29.7956 |
3 | -23.45 | -9.1529 |
4 | -24.75 | -5.5458 |
5 | -30.54 | -11.0360 |
6 | -23.29 | 3.6146 |
7 | -38.58 | -0.4789 |
8 | -111.42 | -23.0191 |
9 | -118.58 | -17.5788 |
MD | -3.90 | |
MAD | 11.32 | |
RMSD | 14.83 |