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.
MP2 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 9.37 | 24.5681 |
2 | 29.68 | 27.7782 |
3 | 13.17 | 6.3715 |
4 | 0.61 | -6.3864 |
5 | 0.64 | 0.5351 |
6 | 1.85 | 0.4523 |
7 | -1.87 | 1.3340 |
8 | -1.11 | 0.1862 |
9 | -1.40 | 0.3985 |
10 | -11.55 | 5.9486 |
11 | -0.47 | 9.5320 |
12 | 2.48 | 11.0782 |
13 | -4.59 | 1.7068 |
14 | -4.82 | 1.4828 |
15 | -4.16 | 2.4362 |
16 | -3.86 | 2.5427 |
17 | -2.48 | 0.5183 |
18 | -3.50 | 0.3988 |
19 | -12.05 | -0.0501 |
20 | 4.83 | 0.1305 |
21 | -12.49 | 0.1089 |
22 | -10.09 | 1.0062 |
23 | -7.76 | 0.8366 |
24 | -12.33 | 0.4687 |
25 | -1.79 | 1.5116 |
26 | -3.17 | 0.7341 |
27 | -2.35 | 0.3530 |
28 | -5.35 | 0.5459 |
29 | -5.54 | 0.6565 |
30 | -4.00 | 0.2022 |
31 | 1.20 | 0.5015 |
32 | -10.12 | 0.6760 |
33 | -7.39 | 1.0078 |
34 | 2.94 | 0.2429 |
35 | -8.94 | 0.4593 |
36 | 0.88 | 0.8826 |
37 | -1.87 | 1.0269 |
38 | -13.74 | 8.7593 |
39 | -24.43 | -0.3342 |
40 | -25.73 | -0.3344 |
41 | -3.47 | 9.6297 |
42 | -5.20 | 1.2016 |
43 | -1.58 | 0.7249 |
MD | 2.83 | |
MAD | 3.16 | |
RMSD | 6.66 |