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 | 1.34 | -0.1855 |
2 | 1.19 | -0.4169 |
3 | 1.60 | -0.3505 |
4 | 1.29 | -0.5034 |
5 | 2.05 | -0.0485 |
6 | 1.59 | -0.3469 |
7 | 2.05 | -0.1223 |
8 | 2.28 | -0.0813 |
9 | 1.90 | -0.6615 |
10 | 2.27 | -0.4084 |
MD | -0.31 | |
MAD | 0.31 | |
RMSD | 0.37 |