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 | -29.34 | 2.5007 |
2 | -1.32 | -1.2599 |
3 | 36.53 | -0.7369 |
4 | -17.46 | 1.4752 |
5 | -47.55 | 0.7241 |
6 | -41.94 | 3.1165 |
7 | -23.19 | 1.2149 |
8 | 40.44 | 0.0350 |
9 | -13.82 | 0.7807 |
10 | 18.99 | 0.1854 |
11 | -31.08 | -0.2778 |
12 | 18.15 | 0.5467 |
MD | 0.69 | |
MAD | 1.07 | |
RMSD | 1.39 |