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.
S2-MP2 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 1.64 | 0.3539 |
2 | 2.57 | 0.1499 |
3 | 1.73 | 0.3333 |
4 | 1.05 | 0.1990 |
5 | 1.21 | 0.0469 |
6 | 2.05 | 0.6257 |
7 | 0.81 | 0.1209 |
8 | 1.75 | 0.4259 |
9 | 0.83 | 0.1502 |
10 | 0.36 | -0.0822 |
11 | 0.95 | 0.1453 |
12 | 1.12 | 0.0752 |
13 | 1.88 | 0.5919 |
14 | 1.10 | 0.3956 |
15 | 1.95 | 0.6522 |
16 | 1.82 | 0.1175 |
17 | 1.40 | 0.2571 |
18 | 2.47 | 0.2696 |
19 | 2.45 | 0.3834 |
20 | 2.36 | 0.7249 |
21 | 3.00 | 0.1979 |
22 | 1.14 | 0.5566 |
23 | 0.87 | 0.1875 |
24 | 0.83 | 0.3257 |
25 | 1.62 | 0.3796 |
26 | 1.71 | 0.4701 |
27 | 1.31 | 0.4728 |
28 | 3.63 | 0.3416 |
MD | 0.32 | |
MAD | 0.32 | |
RMSD | 0.37 |