back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to SIE4x4 main page   back to DSD-PBEP86 main page

SIE4x4 results

Density functional: DSD-PBEP86

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(BJ)
1 h h2+_1.0 1 -1 64.4 1.05 1.10
2 h h2+_1.25 1 -1 58.9 2.19 2.25
3 h h2+_1.5 1 -1 48.7 3.38 3.44
4 h h2+_1.75 1 -1 38.3 4.47 4.53
5 he he+ he2+_1.0 1 1 -1 56.9 5.83 5.84
6 he he+ he2+_1.25 1 1 -1 46.9 7.44 7.45
7 he he+ he2+_1.5 1 1 -1 31.3 9.40 9.42
8 he he+ he2+_1.75 1 1 -1 19.1 11.44 11.45
9 nh3 nh3+ nh32+_1.0 1 1 -1 35.9 1.10 1.54
10 nh3 nh3+ nh32+_1.25 1 1 -1 25.9 2.48 2.77
11 nh3 nh3+ nh32+_1.5 1 1 -1 13.4 3.98 4.13
12 nh3 nh3+ nh32+_1.75 1 1 -1 4.9 5.60 5.68
13 h2o h2o+ h2o2+_1.0 1 1 -1 39.7 2.17 2.45
14 h2o h2o+ h2o2+_1.25 1 1 -1 29.1 4.05 4.25
15 h2o h2o+ h2o2+_1.5 1 1 -1 16.9 6.11 6.23
16 h2o h2o+ h2o2+_1.75 1 1 -1 9.3 7.98 8.05
MD 4.92 5.04
MAD 4.92 5.04
RMSD 5.71 5.78