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 | 54.80 | -2.6351 |
2 | 33.57 | -1.7683 |
3 | 37.00 | -0.2498 |
4 | 34.45 | -0.8257 |
5 | 12.55 | -10.0206 |
6 | -20.06 | -19.0459 |
7 | 1.05 | -0.0320 |
8 | 0.13 | -9.3738 |
9 | 10.09 | -0.4061 |
10 | 68.65 | -0.9142 |
11 | 85.40 | -8.9640 |
MD | -4.93 | |
MAD | 4.93 | |
RMSD | 7.65 |