back to GMTKN30 main page
back to previous page

The S22 subset - Results for B3PW91

All results were obtained with the def2-QZVP basis set.
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.

B3PW91 B3PW91-D3
# Result Res. - Ref. Result Res. - Ref.
1 1.84 -1.3267 2.88 -0.2947
2 4.22 -0.8001 5.05 0.0302
3 17.30 -1.4994 20.01 1.2066
4 13.68 -2.4402 16.63 0.5129
5 17.40 -3.2854 21.17 0.4817
6 13.58 -3.4160 18.02 1.0197
7 12.46 -4.2806 17.30 0.5570
8 -0.70 -1.2284 0.40 -0.1329
9 -0.96 -2.4551 1.57 0.0679
10 -1.02 -2.4714 1.54 0.0894
11 -3.84 -6.4555 3.10 0.4762
12 -2.78 -6.9839 4.50 0.2964
13 0.14 -9.6045 10.71 0.9727
14 -4.84 -9.4285 4.99 0.3962
15 -1.83 -13.4864 12.56 0.9045
16 0.49 -1.0194 1.71 0.1984
17 1.22 -2.0691 3.90 0.6050
18 -0.03 -2.3456 2.66 0.3382
19 1.90 -2.6464 5.00 0.4481
20 -1.12 -3.8329 3.02 0.3094
21 0.46 -5.1641 6.03 0.4121
22 2.38 -4.7090 7.24 0.1529
MD -4.13 0.41
MAD 4.13 0.45
RMSD 5.22 0.55