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 | -32.08 | -0.2366 |
2 | -0.05 | 0.0148 |
3 | 36.67 | -0.5977 |
4 | -20.83 | -1.8910 |
5 | -51.27 | -3.0030 |
6 | -48.26 | -3.1991 |
7 | -26.85 | -2.4487 |
8 | 40.39 | -0.0123 |
9 | -15.77 | -1.1713 |
10 | 18.76 | -0.0395 |
11 | -34.82 | -4.0156 |
12 | 19.04 | 1.4401 |
MD | -1.26 | |
MAD | 1.51 | |
RMSD | 2.02 |