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WATER27 results

Density functional: HSE03

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 0.24 0.67 0.50
2 H2O3 H2O -1 3 15.8 0.55 1.90 1.38
3 H2O4 H2O -1 4 27.4 1.75 3.82 3.16
4 H2O5 H2O -1 5 35.9 2.63 5.27 4.45
5 H2O6 H2O -1 6 46.0 0.63 5.79 3.91
6 H2O6c H2O -1 6 45.8 1.13 5.86 4.28
7 H2O6b H2O -1 6 45.3 2.39 6.30 5.04
8 H2O6c2 H2O -1 6 44.3 3.33 6.41 5.45
9 H2O8d2d H2O -1 8 72.6 1.89 9.50 7.09
10 H2O8s4 H2O -1 8 72.6 1.96 9.57 7.16
11 H2O20 H2O -1 20 198.6 9.47 29.09 23.32
12 H2O20fc H2O -1 20 208.0 -0.61 24.76 16.78
13 H2O20fs H2O -1 20 208.0 1.15 25.78 18.18
14 H2O20es H2O -1 20 209.7 2.93 26.96 19.66
15 H3OpH2O H3Op H2O -1 1 1 33.5 2.65 3.09 3.01
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 3.33 4.29 4.08
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 3.54 5.11 4.72
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 3.66 9.20 7.47
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 4.91 8.87 7.70
20 OHmH2O OHm H2O -1 1 1 26.6 2.51 2.80 2.76
21 OHmH2O2 OHm H2O -1 1 2 48.4 3.16 3.90 3.75
22 OHmH2O3 OHm H2O -1 1 3 67.6 3.51 5.09 4.66
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 2.24 5.55 4.37
24 OHmH2O4cs OHm H2O -1 1 4 84.8 2.58 6.24 4.97
25 OHmH2O5 OHm H2O -1 1 5 100.7 1.75 7.18 5.09
26 OHmH2O6 OHm H2O -1 1 6 115.7 2.12 8.80 6.46
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -7.21 -5.62 -6.65
MD 2.16 8.38 6.40
MAD 2.73 8.79 6.89
RMSD 3.36 11.74 8.87