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 | 54.67 | -2.7678 |
2 | 35.81 | 0.4666 |
3 | 40.33 | 3.0794 |
4 | 37.57 | 2.2916 |
5 | 11.90 | -10.6726 |
6 | -18.50 | -17.4904 |
7 | 1.37 | 0.2947 |
8 | 1.66 | -7.8416 |
9 | 11.77 | 1.2664 |
10 | 67.66 | -1.9008 |
11 | 89.05 | -5.3094 |
MD | -3.51 | |
MAD | 4.85 | |
RMSD | 6.99 |