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SIE4x4 results

Density functional: B97-2

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 5.15 5.15 5.39
2 h h2+_1.25 1 -1 58.9 7.84 7.84 8.08
3 h h2+_1.5 1 -1 48.7 10.88 10.90 11.11
4 h h2+_1.75 1 -1 38.3 14.13 14.20 14.36
5 he he+ he2+_1.0 1 1 -1 56.9 13.06 13.07 13.11
6 he he+ he2+_1.25 1 1 -1 46.9 20.02 20.05 20.07
7 he he+ he2+_1.5 1 1 -1 31.3 27.27 27.39 27.32
8 he he+ he2+_1.75 1 1 -1 19.1 33.92 34.18 33.96
9 nh3 nh3+ nh32+_1.0 1 1 -1 35.9 6.35 8.21 8.25
10 nh3 nh3+ nh32+_1.25 1 1 -1 25.9 11.24 12.28 12.37
11 nh3 nh3+ nh32+_1.5 1 1 -1 13.4 15.99 16.49 16.54
12 nh3 nh3+ nh32+_1.75 1 1 -1 4.9 20.13 20.34 20.39
13 h2o h2o+ h2o2+_1.0 1 1 -1 39.7 9.13 10.81 10.35
14 h2o h2o+ h2o2+_1.25 1 1 -1 29.1 15.40 16.53 16.25
15 h2o h2o+ h2o2+_1.5 1 1 -1 16.9 21.07 21.59 21.55
16 h2o h2o+ h2o2+_1.75 1 1 -1 9.3 25.47 25.68 25.71
MD 16.07 16.55 16.55
MAD 16.07 16.55 16.55
RMSD 17.88 18.23 18.21