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.
SOS-MP2 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | -42.86 | 0.9353 |
2 | -56.54 | 2.7562 |
3 | -27.93 | 2.0676 |
4 | -30.28 | 2.8226 |
5 | -35.24 | 1.2623 |
6 | -45.16 | 3.0419 |
7 | -11.47 | 2.9305 |
8 | -13.33 | 2.8745 |
9 | -14.23 | 2.9664 |
10 | -16.23 | 2.9700 |
11 | -29.24 | 2.3640 |
12 | -29.61 | 2.4928 |
13 | -31.63 | 2.4676 |
14 | -31.86 | 2.5411 |
MD | 2.46 | |
MAD | 2.46 | |
RMSD | 2.54 |