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 | 34.82 | -5.7733 |
2 | 9.79 | -1.8859 |
3 | 31.31 | -3.6294 |
4 | 22.27 | -3.6155 |
5 | 15.66 | -3.1278 |
6 | 23.63 | 5.3346 |
7 | 20.78 | -1.5255 |
8 | 6.41 | -1.4991 |
9 | 38.59 | 0.4554 |
10 | 0.98 | 0.0214 |
11 | 34.29 | -0.7899 |
12 | 3.78 | -1.4221 |
13 | 3.65 | -0.2230 |
14 | 20.34 | -2.2512 |
15 | 8.53 | -2.5384 |
16 | 26.77 | 0.6928 |
17 | 18.23 | 1.2053 |
18 | 4.73 | 0.2131 |
19 | 10.89 | -2.4895 |
20 | -3.22 | -3.7009 |
21 | 25.19 | -2.4204 |
22 | 15.22 | -0.8335 |
MD | -1.35 | |
MAD | 2.07 | |
RMSD | 2.60 |