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 | -1.09 | -0.0863 |
2 | -0.62 | 12.6778 |
3 | -23.52 | -9.2215 |
4 | -17.95 | 1.2543 |
5 | -24.31 | -4.8108 |
6 | -30.63 | -3.7317 |
7 | -36.66 | 1.4424 |
8 | -97.93 | -9.5253 |
9 | -119.15 | -18.1454 |
MD | -3.35 | |
MAD | 6.77 | |
RMSD | 8.86 |