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 | 313.77 | -1.1292 |
2 | 123.64 | 0.3422 |
3 | 207.72 | -7.1755 |
4 | 190.95 | 0.5501 |
5 | 257.51 | -2.0860 |
6 | 331.40 | -3.9023 |
7 | 314.81 | 1.0095 |
8 | 403.03 | 1.3301 |
9 | 116.04 | -2.4643 |
10 | 173.66 | -2.6367 |
11 | 134.34 | -3.6628 |
12 | 184.62 | -3.3831 |
13 | 239.03 | -2.8711 |
14 | 237.19 | -1.8128 |
15 | 299.10 | -0.0046 |
16 | 299.38 | 3.0401 |
17 | 237.55 | 1.8643 |
18 | 303.73 | 2.8085 |
19 | 295.26 | 2.6114 |
20 | 374.62 | 3.3104 |
21 | 256.00 | 0.6161 |
22 | 230.94 | -3.1669 |
23 | 223.50 | -2.8712 |
24 | 225.81 | -2.0120 |
25 | 240.21 | 0.9064 |
26 | 295.83 | 1.3757 |
27 | 265.44 | 0.8549 |
28 | 244.01 | 0.2989 |
29 | 335.68 | 12.6966 |
30 | 357.73 | -1.6351 |
31 | 266.54 | -11.1822 |
32 | 250.46 | 7.6016 |
33 | 211.85 | -3.8844 |
34 | 267.88 | 2.7929 |
35 | 295.67 | 3.9736 |
36 | 288.64 | 27.4914 |
MD | 0.54 | |
MAD | 3.65 | |
RMSD | 6.08 |