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.
S2-MP2 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 11.28 | 1.4666 |
2 | 10.86 | 1.1954 |
3 | 13.12 | 1.7488 |
4 | 10.26 | 1.2213 |
5 | 9.61 | 0.9009 |
6 | 12.03 | 1.1217 |
7 | 14.82 | 1.7662 |
8 | 13.31 | 1.4206 |
9 | 15.52 | 1.9909 |
10 | 13.15 | 1.7185 |
11 | 15.26 | 2.2867 |
12 | 14.88 | 2.1081 |
13 | 12.67 | 1.4373 |
14 | 11.60 | 1.4425 |
15 | 18.14 | 3.0936 |
16 | 3.50 | 1.1214 |
17 | 12.38 | 1.7064 |
18 | 7.92 | 1.5743 |
19 | 17.10 | 2.2192 |
20 | 13.11 | 2.4643 |
21 | 12.14 | 2.0290 |
22 | 11.35 | 2.2200 |
23 | 12.60 | 2.1166 |
24 | 11.86 | 2.0353 |
25 | 23.45 | 4.1537 |
26 | 13.45 | 3.7815 |
27 | 18.78 | 3.5862 |
28 | 30.08 | 4.0271 |
29 | 27.53 | 4.0807 |
30 | 32.43 | 4.4663 |
31 | 28.77 | 3.3551 |
32 | 33.20 | 5.6396 |
33 | 46.97 | 7.4134 |
34 | 39.61 | 7.1938 |
35 | 60.62 | 9.1832 |
36 | 56.84 | 9.7828 |
MD | 3.03 | |
MAD | 3.03 | |
RMSD | 3.76 |