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.
SCS-MP2 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 0.00 | -0.0782 |
2 | 0.15 | -0.1311 |
3 | 0.13 | -0.2672 |
4 | 0.57 | 0.0056 |
5 | 0.62 | -0.0267 |
6 | 0.76 | -0.0327 |
MD | -0.09 | |
MAD | 0.09 | |
RMSD | 0.13 |