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 | 1.21 | -0.3168 |
2 | 0.88 | -0.7251 |
3 | 1.42 | -0.5310 |
4 | 0.92 | -0.8788 |
5 | 1.96 | -0.1340 |
6 | 1.29 | -0.6409 |
7 | 1.79 | -0.3822 |
8 | 2.04 | -0.3209 |
9 | 1.46 | -1.0984 |
10 | 1.93 | -0.7462 |
MD | -0.58 | |
MAD | 0.58 | |
RMSD | 0.64 |