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SIE4x4 results

Density functional: BLYP

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 68.6 4.21 4.21 4.47
2 h h2+_1.25 1 -1 67.2 8.30 8.30 8.56
3 h h2+_1.5 1 -1 61.5 12.84 12.86 13.10
4 h h2+_1.75 1 -1 55.9 17.59 17.66 17.85
5 he he+ he2+_1.0 1 1 -1 81.2 24.53 24.54 24.60
6 he he+ he2+_1.25 1 1 -1 81.2 34.33 34.36 34.40
7 he he+ he2+_1.5 1 1 -1 75.2 43.86 43.96 43.93
8 he he+ he2+_1.75 1 1 -1 71.3 52.18 52.43 52.25
9 nh3 nh3+ nh32+_1.0 1 1 -1 45.5 9.58 11.53 11.46
10 nh3 nh3+ nh32+_1.25 1 1 -1 43.7 17.80 19.16 19.05
11 nh3 nh3+ nh32+_1.5 1 1 -1 38.2 24.77 25.49 25.45
12 nh3 nh3+ nh32+_1.75 1 1 -1 35.3 30.38 30.70 30.71
13 h2o h2o+ h2o2+_1.0 1 1 -1 55.8 16.06 17.60 17.23
14 h2o h2o+ h2o2+_1.25 1 1 -1 55.1 26.04 27.38 26.95
15 h2o h2o+ h2o2+_1.5 1 1 -1 50.7 33.75 34.48 34.32
16 h2o h2o+ h2o2+_1.75 1 1 -1 48.7 39.41 34.48 39.71
MD 24.73 25.27 25.25
MAD 24.73 25.27 25.25
RMSD 28.02 28.45 28.39