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WATER27 results

Density functional: ωB97X-D3

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. D3(0)
1 H2O2 H2O -1 2 5.01 0.07
2 H2O3 H2O -1 3 15.8 0.26
3 H2O4 H2O -1 4 27.4 0.99
4 H2O5 H2O -1 5 35.9 1.31
5 H2O6 H2O -1 6 46.0 1.57
6 H2O6c H2O -1 6 45.8 1.75
7 H2O6b H2O -1 6 45.3 1.59
8 H2O6c2 H2O -1 6 44.3 1.53
9 H2O8d2d H2O -1 8 72.6 2.86
10 H2O8s4 H2O -1 8 72.6 2.85
11 H2O20 H2O -1 20 198.6 6.83
12 H2O20fc H2O -1 20 208.0 7.41
13 H2O20fs H2O -1 20 208.0 6.67
14 H2O20es H2O -1 20 209.7 7.40
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.20
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 1.53
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.64
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 2.19
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 2.16
20 OHmH2O OHm H2O -1 1 1 26.6 0.37
21 OHmH2O2 OHm H2O -1 1 2 48.4 0.65
22 OHmH2O3 OHm H2O -1 1 3 67.6 1.08
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 1.29
24 OHmH2O4cs OHm H2O -1 1 4 84.8 1.71
25 OHmH2O5 OHm H2O -1 1 5 100.7 1.98
26 OHmH2O6 OHm H2O -1 1 6 115.7 2.50
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -1.57
MD 2.21
MAD 2.33
RMSD 3.13