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 | 1.14 | -0.1529 |
2 | 2.27 | -0.1465 |
3 | 1.27 | -0.1305 |
4 | 0.71 | -0.1429 |
5 | 0.79 | -0.3660 |
6 | 1.39 | -0.0275 |
7 | 0.60 | -0.0944 |
8 | 1.25 | -0.0690 |
9 | 0.50 | -0.1788 |
10 | 0.18 | -0.2591 |
11 | 0.62 | -0.1778 |
12 | 0.73 | -0.3072 |
13 | 1.27 | -0.0224 |
14 | 0.74 | 0.0364 |
15 | 1.36 | 0.0649 |
16 | 1.50 | -0.2018 |
17 | 1.02 | -0.1231 |
18 | 1.93 | -0.2737 |
19 | 1.85 | -0.2191 |
20 | 1.66 | 0.0161 |
21 | 2.61 | -0.1932 |
22 | 0.72 | 0.1396 |
23 | 0.64 | -0.0366 |
24 | 0.54 | 0.0363 |
25 | 1.21 | -0.0254 |
26 | 1.27 | 0.0340 |
27 | 0.88 | 0.0386 |
28 | 3.16 | -0.1280 |
MD | -0.10 | |
MAD | 0.13 | |
RMSD | 0.16 |