back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to SIE4x4 main page   back to OPBE main page

SIE4x4 results

Density functional: OPBE

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 h h2+_1.0 1 -1 64.4 6.62 6.63 7.57
2 h h2+_1.25 1 -1 58.9 9.99 10.03 10.94
3 h h2+_1.5 1 -1 48.7 13.79 13.95 14.72
4 h h2+_1.75 1 -1 38.3 17.89 18.37 18.77
5 he he+ he2+_1.0 1 1 -1 56.9 19.21 19.25 19.50
6 he he+ he2+_1.25 1 1 -1 46.9 28.77 28.99 29.05
7 he he+ he2+_1.5 1 1 -1 31.3 39.09 39.69 39.35
8 he he+ he2+_1.75 1 1 -1 19.1 48.48 49.12 48.72
9 nh3 nh3+ nh32+_1.0 1 1 -1 35.9 6.45 10.28 10.76
10 nh3 nh3+ nh32+_1.25 1 1 -1 25.9 13.62 15.65 15.85
11 nh3 nh3+ nh32+_1.5 1 1 -1 13.4 21.39 22.25 22.37
12 nh3 nh3+ nh32+_1.75 1 1 -1 4.9 27.85 28.17 28.27
13 h2o h2o+ h2o2+_1.0 1 1 -1 39.7 12.01 15.59 15.14
14 h2o h2o+ h2o2+_1.25 1 1 -1 29.1 22.12 24.22 24.03
15 h2o h2o+ h2o2+_1.5 1 1 -1 16.9 31.35 32.25 32.27
16 h2o h2o+ h2o2+_1.75 1 1 -1 9.3 37.93 38.28 38.34
MD 22.29 23.30 23.48
MAD 22.29 23.30 23.48
RMSD 25.30 26.04 26.07