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 | 0.89 | 0.0618 |
2 | 1.87 | -0.7306 |
3 | 2.70 | -0.6709 |
4 | 4.13 | -0.7383 |
5 | 4.41 | -0.7718 |
6 | 3.61 | -0.8615 |
7 | 3.84 | -0.8442 |
8 | 5.59 | -1.0971 |
9 | 5.52 | -1.2271 |
10 | 5.06 | -1.0201 |
11 | 5.00 | -1.0489 |
12 | 5.48 | -0.6939 |
13 | 5.82 | -0.9311 |
14 | 5.75 | -0.9593 |
15 | 0.38 | 0.1076 |
16 | 7.44 | 1.5250 |
17 | 6.83 | 1.5398 |
MD | -0.49 | |
MAD | 0.87 | |
RMSD | 0.95 |