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 | -61.56 | 3.5193 |
2 | -25.30 | 1.3362 |
3 | -104.39 | -0.4763 |
4 | -54.56 | -1.8190 |
5 | -33.47 | -0.8204 |
6 | -26.72 | 0.0106 |
7 | -21.09 | -0.9822 |
8 | -36.62 | -0.3766 |
9 | 18.57 | 14.5983 |
10 | -16.87 | 2.6438 |
11 | -38.05 | 1.9763 |
12 | -25.81 | 0.3144 |
13 | -17.02 | -1.9710 |
14 | -1.43 | 1.5710 |
15 | -19.38 | -3.2753 |
16 | -4.48 | -1.2827 |
17 | -14.89 | -1.9926 |
18 | -10.88 | -1.3758 |
19 | -5.91 | 0.2883 |
20 | -17.83 | -1.3297 |
21 | -35.06 | -3.4624 |
22 | 4.80 | -0.8022 |
23 | -20.75 | -0.6492 |
24 | -0.32 | 2.0849 |
25 | -12.60 | 1.1954 |
26 | -1.11 | -0.5139 |
27 | -11.95 | 2.4519 |
28 | -9.01 | 1.7891 |
29 | -6.95 | 0.0461 |
30 | -4.02 | -0.7167 |
MD | 0.40 | |
MAD | 1.86 | |
RMSD | 3.16 |