back to GMTKN30 main page
back to previous page

The ISO34 subset - Results for S2-MP2

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 4.70 3.0836
2 23.86 1.9777
3 5.74 -1.4580
4 1.05 0.0621
5 1.35 0.4236
6 2.48 -0.1424
7 9.46 -1.6914
8 22.40 -0.5034
9 6.74 -0.1952
10 4.51 0.9271
11 3.37 1.4570
12 46.42 -0.5278
13 40.29 4.2488
14 26.71 2.5085
15 8.47 1.2142
16 8.37 -2.4352
17 29.59 2.6140
18 11.46 0.2960
19 3.52 -1.0790
20 18.28 -1.9549
21 1.18 0.2440
22 4.23 0.9970
23 5.92 0.6630
24 12.95 0.4314
25 25.23 -1.2641
26 17.56 -0.6034
27 69.09 4.9217
28 31.15 -0.0654
29 14.16 2.2575
30 9.80 0.2991
31 16.77 2.7188
32 7.14 0.0359
33 8.80 3.1826
34 6.75 -0.5115
MD 0.65
MAD 1.38
RMSD 1.85