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.
SOS-MP2 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | -65.88 | -0.8012 |
2 | -25.76 | 0.8808 |
3 | -105.10 | -1.1913 |
4 | -54.93 | -2.1943 |
5 | -34.25 | -1.5998 |
6 | -27.50 | -0.7746 |
7 | -20.91 | -0.8045 |
8 | -35.96 | 0.2811 |
9 | 18.27 | 14.2987 |
10 | -16.76 | 2.7521 |
11 | -38.43 | 1.5973 |
12 | -24.66 | 1.4587 |
13 | -16.76 | -1.7102 |
14 | -3.57 | -0.5723 |
15 | -16.67 | -0.5724 |
16 | -3.28 | -0.0785 |
17 | -13.39 | -0.4939 |
18 | -10.27 | -0.7652 |
19 | -6.85 | -0.6508 |
20 | -16.23 | 0.2655 |
21 | -31.88 | -0.2811 |
22 | 5.02 | -0.5834 |
23 | -21.71 | -1.6121 |
24 | -1.74 | 0.6619 |
25 | -14.18 | -0.3808 |
26 | -1.83 | -1.2342 |
27 | -11.67 | 2.7273 |
28 | -8.83 | 1.9679 |
29 | -5.97 | 1.0307 |
30 | -3.13 | 0.1713 |
MD | 0.39 | |
MAD | 1.48 | |
RMSD | 2.89 |