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SIE4x4 results

Density functional: B97-1

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 4.33 4.33 4.42
2 h h2+_1.25 1 -1 58.9 7.15 7.15 7.24
3 h h2+_1.5 1 -1 48.7 10.25 10.26 10.34
4 h h2+_1.75 1 -1 38.3 13.50 13.55 13.59
5 he he+ he2+_1.0 1 1 -1 56.9 13.69 13.69 13.71
6 he he+ he2+_1.25 1 1 -1 46.9 20.74 20.76 20.76
7 he he+ he2+_1.5 1 1 -1 31.3 27.85 27.93 27.87
8 he he+ he2+_1.75 1 1 -1 19.1 34.24 34.41 34.25
9 nh3 nh3+ nh32+_1.0 1 1 -1 35.9 7.51 8.74 8.35
10 nh3 nh3+ nh32+_1.25 1 1 -1 25.9 12.43 13.11 13.04
11 nh3 nh3+ nh32+_1.5 1 1 -1 13.4 16.96 17.27 17.34
12 nh3 nh3+ nh32+_1.75 1 1 -1 4.9 20.84 20.94 21.04
13 h2o h2o+ h2o2+_1.0 1 1 -1 39.7 10.61 11.72 11.10
14 h2o h2o+ h2o2+_1.25 1 1 -1 29.1 16.88 17.63 17.29
15 h2o h2o+ h2o2+_1.5 1 1 -1 16.9 22.19 22.52 22.47
16 h2o h2o+ h2o2+_1.75 1 1 -1 9.3 26.24 26.35 26.41
MD 16.59 16.90 16.83
MAD 16.59 16.90 16.83
RMSD 18.43 18.67 18.61