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.
S2-MP2 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 38.52 | 2.7240 |
2 | 50.71 | -1.8924 |
3 | 33.79 | 2.3890 |
4 | 33.17 | 4.7690 |
5 | 38.56 | 0.7583 |
6 | 31.83 | 1.8317 |
7 | 24.39 | 2.9881 |
MD | 1.94 | |
MAD | 2.48 | |
RMSD | 2.73 |