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SIE4x4 results

Density functional: TPSS1KCIS

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 4.14 4.14 4.27
2 h h2+_1.25 1 -1 58.9 6.69 6.70 6.82
3 h h2+_1.5 1 -1 48.7 9.60 9.62 9.73
4 h h2+_1.75 1 -1 38.3 12.72 12.78 12.85
5 he he+ he2+_1.0 1 1 -1 56.9 16.69 16.70 16.72
6 he he+ he2+_1.25 1 1 -1 46.9 22.66 22.68 22.68
7 he he+ he2+_1.5 1 1 -1 31.3 29.66 29.76 29.68
8 he he+ he2+_1.75 1 1 -1 19.1 36.53 36.75 36.56
9 nh3 nh3+ nh32+_1.0 1 1 -1 35.9 6.18 7.75 7.40
10 nh3 nh3+ nh32+_1.25 1 1 -1 25.9 11.56 12.44 12.41
11 nh3 nh3+ nh32+_1.5 1 1 -1 13.4 16.70 17.12 17.18
12 nh3 nh3+ nh32+_1.75 1 1 -1 4.9 21.25 21.42 21.49
13 h2o h2o+ h2o2+_1.0 1 1 -1 39.7 10.62 12.04 11.35
14 h2o h2o+ h2o2+_1.25 1 1 -1 29.1 17.47 18.43 18.05
15 h2o h2o+ h2o2+_1.5 1 1 -1 16.9 23.56 24.00 23.94
16 h2o h2o+ h2o2+_1.75 1 1 -1 9.3 28.29 28.46 28.50
MD 17.15 17.55 17.48
MAD 17.15 17.55 17.48
RMSD 19.36 19.66 19.59