back to GMTKN30 main page
back to previous page

The BHPERI subset - Results for LC-ωPBE

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.

LC-ωPBE LC-ωPBE-D3
# Result Res. - Ref. Result Res. - Ref.
1 42.88 7.5445 42.88 7.5367
2 32.57 1.6505 32.14 1.2223
3 30.27 1.9713 30.43 2.1339
4 40.80 1.2409 40.66 1.1042
5 26.37 -1.8138 26.52 -1.6589
6 41.87 6.2284 40.80 5.1581
7 26.39 4.2460 22.90 0.7553
8 22.70 4.4403 18.97 0.7088
9 23.74 13.9396 18.20 8.4004
10 41.80 18.2482 41.65 18.1037
11 32.52 6.2166 30.83 4.5292
12 24.81 6.7137 23.02 4.9249
13 19.21 7.0136 17.01 4.8113
14 18.97 7.8730 16.94 5.8415
15 11.11 5.8104 9.00 3.6950
16 9.52 5.5176 7.15 3.1515
17 15.31 3.8061 12.73 1.2304
18 7.99 3.9939 5.18 1.1792
19 2.69 4.0920 -0.21 1.1916
20 22.78 7.7974 19.08 4.0950
21 21.37 7.8422 17.77 4.2370
22 26.22 6.4092 23.05 3.2455
23 31.63 6.2767 28.24 2.8833
24 26.40 8.3036 22.92 4.8227
25 26.54 8.3493 22.73 4.5390
26 35.95 7.8769 32.29 4.2182
MD 6.21 3.93
MAD 6.35 4.05
RMSD 7.29 5.33