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.
SOS-MP2 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 35.73 | -0.0722 |
2 | 49.69 | -2.9072 |
3 | 29.81 | -1.5932 |
4 | 27.99 | -0.4070 |
5 | 35.51 | -2.2881 |
6 | 27.68 | -2.3215 |
7 | 19.03 | -2.3712 |
MD | -1.71 | |
MAD | 1.71 | |
RMSD | 1.98 |