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.
SCS-MP2 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 4.26 | 2.6393 |
2 | 24.47 | 2.5925 |
3 | 6.89 | -0.3102 |
4 | 1.14 | 0.1513 |
5 | 1.15 | 0.2190 |
6 | 2.37 | -0.2466 |
7 | 10.49 | -0.6569 |
8 | 22.32 | -0.5813 |
9 | 6.41 | -0.5333 |
10 | 3.67 | 0.0918 |
11 | 0.80 | -1.1079 |
12 | 45.91 | -1.0402 |
13 | 37.76 | 1.7165 |
14 | 25.71 | 1.5145 |
15 | 8.17 | 0.9130 |
16 | 9.70 | -1.1148 |
17 | 28.86 | 1.8826 |
18 | 11.59 | 0.4345 |
19 | 3.93 | -0.6739 |
20 | 18.39 | -1.8441 |
21 | 1.16 | 0.2239 |
22 | 3.46 | 0.2311 |
23 | 5.66 | 0.3987 |
24 | 12.29 | -0.2263 |
25 | 26.08 | -0.4150 |
26 | 16.87 | -1.2856 |
27 | 67.75 | 3.5816 |
28 | 31.22 | 0.0036 |
29 | 13.50 | 1.5952 |
30 | 9.79 | 0.2854 |
31 | 15.80 | 1.7522 |
32 | 6.07 | -1.0268 |
33 | 8.94 | 3.3238 |
34 | 6.12 | -1.1428 |
MD | 0.33 | |
MAD | 1.05 | |
RMSD | 1.40 |