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 | 0.02 | -0.0604 |
2 | 0.27 | -0.0063 |
3 | 0.29 | -0.1064 |
4 | 0.87 | 0.3095 |
5 | 0.96 | 0.3099 |
6 | 1.14 | 0.3513 |
MD | 0.13 | |
MAD | 0.19 | |
RMSD | 0.23 |