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 | 4.70 | 3.0836 |
2 | 23.86 | 1.9777 |
3 | 5.74 | -1.4580 |
4 | 1.05 | 0.0621 |
5 | 1.35 | 0.4236 |
6 | 2.48 | -0.1424 |
7 | 9.46 | -1.6914 |
8 | 22.40 | -0.5034 |
9 | 6.74 | -0.1952 |
10 | 4.51 | 0.9271 |
11 | 3.37 | 1.4570 |
12 | 46.42 | -0.5278 |
13 | 40.29 | 4.2488 |
14 | 26.71 | 2.5085 |
15 | 8.47 | 1.2142 |
16 | 8.37 | -2.4352 |
17 | 29.59 | 2.6140 |
18 | 11.46 | 0.2960 |
19 | 3.52 | -1.0790 |
20 | 18.28 | -1.9549 |
21 | 1.18 | 0.2440 |
22 | 4.23 | 0.9970 |
23 | 5.92 | 0.6630 |
24 | 12.95 | 0.4314 |
25 | 25.23 | -1.2641 |
26 | 17.56 | -0.6034 |
27 | 69.09 | 4.9217 |
28 | 31.15 | -0.0654 |
29 | 14.16 | 2.2575 |
30 | 9.80 | 0.2991 |
31 | 16.77 | 2.7188 |
32 | 7.14 | 0.0359 |
33 | 8.80 | 3.1826 |
34 | 6.75 | -0.5115 |
MD | 0.65 | |
MAD | 1.38 | |
RMSD | 1.85 |