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 | 8.97 | -0.8447 |
2 | 9.04 | -0.6233 |
3 | 10.60 | -0.7696 |
4 | 8.30 | -0.7365 |
5 | 8.24 | -0.4661 |
6 | 10.32 | -0.5945 |
7 | 12.12 | -0.9266 |
8 | 11.13 | -0.7559 |
9 | 12.62 | -0.9061 |
10 | 10.33 | -1.1005 |
11 | 11.76 | -1.2089 |
12 | 11.64 | -1.1283 |
13 | 10.35 | -0.8812 |
14 | 9.14 | -1.0165 |
15 | 13.35 | -1.6993 |
16 | 2.31 | -0.0652 |
17 | 10.65 | -0.0193 |
18 | 6.14 | -0.2068 |
19 | 14.66 | -0.2160 |
20 | 10.22 | -0.4280 |
21 | 9.77 | -0.3438 |
22 | 8.65 | -0.4809 |
23 | 10.08 | -0.4050 |
24 | 9.49 | -0.3291 |
25 | 18.82 | -0.4837 |
26 | 8.78 | -0.8893 |
27 | 14.66 | -0.5346 |
28 | 25.79 | -0.2558 |
29 | 23.07 | -0.3773 |
30 | 27.09 | -0.8729 |
31 | 24.41 | -0.9988 |
32 | 28.26 | 0.6981 |
33 | 39.88 | 0.3180 |
34 | 32.28 | -0.1368 |
35 | 51.38 | -0.0609 |
36 | 48.47 | 1.4124 |
MD | -0.51 | |
MAD | 0.64 | |
RMSD | 0.75 |