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SIE4x4 results

Density functional: B2PLYP

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 1.86 1.86 1.94
2 h h2+_1.25 1 -1 58.9 3.63 3.63 3.71
3 h h2+_1.5 1 -1 48.7 5.60 5.61 5.69
4 h h2+_1.75 1 -1 38.3 7.60 7.63 7.68
5 he he+ he2+_1.0 1 1 -1 56.9 10.92 10.92 10.94
6 he he+ he2+_1.25 1 1 -1 46.9 14.33 14.34 14.35
7 he he+ he2+_1.5 1 1 -1 31.3 17.96 18.01 17.98
8 he he+ he2+_1.75 1 1 -1 19.1 21.39 21.50 21.41
9 nh3 nh3+ nh32+_1.0 1 1 -1 35.9 3.39 4.19 4.06
10 nh3 nh3+ nh32+_1.25 1 1 -1 25.9 6.46 6.96 6.95
11 nh3 nh3+ nh32+_1.5 1 1 -1 13.4 9.29 9.59 9.59
12 nh3 nh3+ nh32+_1.75 1 1 -1 4.9 11.87 12.02 12.03
13 h2o h2o+ h2o2+_1.0 1 1 -1 39.7 5.75 6.46 6.16
14 h2o h2o+ h2o2+_1.25 1 1 -1 29.1 9.55 10.06 9.89
15 h2o h2o+ h2o2+_1.5 1 1 -1 16.9 12.93 13.21 13.16
16 h2o h2o+ h2o2+_1.75 1 1 -1 9.3 15.65 15.80 15.79
MD 9.89 10.11 10.08
MAD 9.89 10.11 10.08
RMSD 11.26 11.42 11.39