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 | 37.85 | -2.7419 |
2 | 10.18 | -1.5002 |
3 | 33.38 | -1.5603 |
4 | 24.24 | -1.6490 |
5 | 17.34 | -1.4495 |
6 | 23.23 | 4.9344 |
7 | 21.37 | -0.9413 |
8 | 7.41 | -0.5037 |
9 | 36.87 | -1.2576 |
10 | 0.94 | -0.0220 |
11 | 35.16 | 0.0809 |
12 | 4.46 | -0.7384 |
13 | 2.22 | -1.6496 |
14 | 22.90 | 0.3084 |
15 | 9.80 | -1.2749 |
16 | 26.74 | 0.6649 |
17 | 17.61 | 0.5874 |
18 | 4.94 | 0.4217 |
19 | 11.26 | -2.1153 |
20 | -2.29 | -2.7695 |
21 | 26.56 | -1.0524 |
22 | 15.48 | -0.5672 |
MD | -0.67 | |
MAD | 1.31 | |
RMSD | 1.70 |