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 | 4.01 | 2.3948 |
2 | 24.87 | 2.9859 |
3 | 7.71 | 0.5083 |
4 | 1.19 | 0.2047 |
5 | 1.01 | 0.0790 |
6 | 2.29 | -0.3323 |
7 | 11.11 | -0.0369 |
8 | 22.30 | -0.6027 |
9 | 6.14 | -0.7959 |
10 | 3.14 | -0.4397 |
11 | -0.77 | -2.6822 |
12 | 44.99 | -1.9593 |
13 | 35.64 | -0.4024 |
14 | 25.17 | 0.9697 |
15 | 7.96 | 0.7020 |
16 | 10.62 | -0.1850 |
17 | 28.33 | 1.3491 |
18 | 11.65 | 0.4883 |
19 | 4.13 | -0.4729 |
20 | 18.37 | -1.8645 |
21 | 1.14 | 0.2043 |
22 | 2.90 | -0.3312 |
23 | 5.48 | 0.2190 |
24 | 11.84 | -0.6777 |
25 | 26.56 | 0.0652 |
26 | 16.33 | -1.8300 |
27 | 66.47 | 2.3042 |
28 | 31.12 | -0.1033 |
29 | 13.05 | 1.1485 |
30 | 9.70 | 0.1959 |
31 | 15.17 | 1.1157 |
32 | 5.31 | -1.7883 |
33 | 8.97 | 3.3473 |
34 | 5.67 | -1.5944 |
MD | 0.06 | |
MAD | 1.01 | |
RMSD | 1.37 |