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WATER27 results

Density functional: HSE06

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 0.17 0.49 0.43
2 H2O3 H2O -1 3 15.8 0.38 1.39 1.20
3 H2O4 H2O -1 4 27.4 1.45 3.20 2.87
4 H2O5 H2O -1 5 35.9 2.23 4.34 4.09
5 H2O6 H2O -1 6 46.0 0.11 4.58 3.48
6 H2O6c H2O -1 6 45.8 0.62 4.95 3.84
7 H2O6b H2O -1 6 45.3 1.87 5.22 4.59
8 H2O6c2 H2O -1 6 44.3 2.84 5.26 5.01
9 H2O8d2d H2O -1 8 72.6 1.08 7.98 6.47
10 H2O8s4 H2O -1 8 72.6 1.14 8.05 6.53
11 H2O20 H2O -1 20 198.6 7.17 23.52 21.72
12 H2O20fc H2O -1 20 208.0 -2.95 20.34 15.22
13 H2O20fs H2O -1 20 208.0 -1.22 20.90 16.63
14 H2O20es H2O -1 20 209.7 0.55 21.91 18.11
15 H3OpH2O H3Op H2O -1 1 1 33.5 2.53 2.97 2.88
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 3.09 3.99 3.84
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 3.19 4.58 4.39
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 2.93 7.66 6.89
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 4.25 7.59 7.14
20 OHmH2O OHm H2O -1 1 1 26.6 2.23 2.48 2.47
21 OHmH2O2 OHm H2O -1 1 2 48.4 2.71 3.35 3.29
22 OHmH2O3 OHm H2O -1 1 3 67.6 2.93 4.31 4.10
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 1.53 4.58 3.68
24 OHmH2O4cs OHm H2O -1 1 4 84.8 1.85 5.33 4.26
25 OHmH2O5 OHm H2O -1 1 5 100.7 0.89 5.66 4.28
26 OHmH2O6 OHm H2O -1 1 6 115.7 1.11 7.15 5.55
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -7.37 -6.07 -6.79
MD 1.38 6.88 5.78
MAD 2.24 7.33 6.29
RMSD 2.85 9.64 8.15