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 | -21.00 | -12.0007 |
2 | -49.63 | 8.8711 |
3 | -4.24 | -2.3424 |
4 | 3.90 | -4.2959 |
5 | -3.08 | 0.0180 |
6 | 0.45 | 0.0479 |
MD | -1.62 | |
MAD | 4.60 | |
RMSD | 6.41 |