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.
SCS-MP2 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | -12.80 | -3.7996 |
2 | -56.19 | 2.3134 |
3 | -0.88 | 1.0174 |
4 | 10.02 | 1.8209 |
5 | -4.22 | -1.1249 |
6 | -4.75 | -5.1520 |
MD | -0.82 | |
MAD | 2.54 | |
RMSD | 2.94 |