All results were obtained with the aug-def2-TZVPP and aug-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 | 27.68 | -1.5215 |
2 | 37.22 | 3.5174 |
3 | 87.23 | 8.8303 |
4 | 31.61 | -0.4895 |
5 | 16.20 | -1.1004 |
6 | 49.70 | 1.7046 |
7 | 88.11 | 4.6082 |
8 | 27.44 | -0.4574 |
9 | 15.25 | 1.8456 |
10 | 3.20 | 2.0007 |
11 | 8.83 | 0.5344 |
12 | 23.59 | 6.7911 |
13 | 50.87 | 9.1717 |
14 | 27.53 | -1.7741 |
15 | 23.19 | -1.9094 |
16 | 29.83 | -1.5714 |
17 | 24.24 | 0.7419 |
18 | 30.66 | 1.8569 |
19 | 57.13 | 2.9273 |
20 | 11.97 | 2.4696 |
21 | -3.69 | -3.4925 |
22 | 116.29 | 26.7911 |
23 | 22.72 | -2.1776 |
24 | 40.11 | 2.1138 |
25 | 53.38 | -1.3169 |
MD | 2.40 | |
MAD | 3.67 | |
RMSD | 6.40 |