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WATER27 results

Density functional: HCTH

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 H2O2 H2O -1 2 5.01 -0.79 0.13 0.20
2 H2O3 H2O -1 3 15.8 -3.82 -0.80 -0.36
3 H2O4 H2O -1 4 27.4 -5.02 -0.86 0.25
4 H2O5 H2O -1 5 35.9 -5.80 -0.85 0.69
5 H2O6 H2O -1 6 46.0 -11.60 -1.30 -0.35
6 H2O6c H2O -1 6 45.8 -10.86 -1.48 -0.08
7 H2O6b H2O -1 6 45.3 -8.70 -1.19 0.54
8 H2O6c2 H2O -1 6 44.3 -6.93 -1.10 0.74
9 H2O8d2d H2O -1 8 72.6 -16.61 -2.70 0.15
10 H2O8s4 H2O -1 8 72.6 -16.58 -2.64 0.19
11 H2O20 H2O -1 20 198.6 -35.35 -3.33 6.14
12 H2O20fc H2O -1 20 208.0 -54.72 -9.97 -2.19
13 H2O20fs H2O -1 20 208.0 -50.61 -8.21 -0.02
14 H2O20es H2O -1 20 209.7 -49.00 -8.30 0.55
15 H3OpH2O H3Op H2O -1 1 1 33.5 0.35 1.27 2.05
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 -1.33 0.55 1.80
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 -2.99 -0.05 1.51
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -9.94 -0.06 2.55
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -6.78 0.35 2.83
20 OHmH2O OHm H2O -1 1 1 26.6 -1.09 -0.36 0.30
21 OHmH2O2 OHm H2O -1 1 2 48.4 -3.21 -1.62 -0.51
22 OHmH2O3 OHm H2O -1 1 3 67.6 -4.93 -1.91 -0.51
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -9.12 -2.03 -1.32
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -10.81 -2.84 -1.85
25 OHmH2O5 OHm H2O -1 1 5 100.7 -15.59 -3.78 -3.20
26 OHmH2O6 OHm H2O -1 1 6 115.7 -17.68 -4.19 -2.65
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -6.94 -3.10 -6.05
MD -13.57 -2.24 0.05
MAD 13.60 2.41 1.47
RMSD 20.37 3.50 2.18