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WATER27 results

Density functional: PBEhPBE

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 0.30 0.80 0.60
2 H2O3 H2O -1 3 15.8 0.96 2.57 1.90
3 H2O4 H2O -1 4 27.4 2.60 4.90 4.18
4 H2O5 H2O -1 5 35.9 3.69 6.59 5.72
5 H2O6 H2O -1 6 46.0 1.83 7.60 5.51
6 H2O6c H2O -1 6 45.8 2.42 7.67 5.95
7 H2O6b H2O -1 6 45.3 3.74 8.06 6.71
8 H2O6c2 H2O -1 6 44.3 4.49 7.95 6.86
9 H2O8d2d H2O -1 8 72.6 4.09 12.24 9.88
10 H2O8s4 H2O -1 8 72.6 4.15 12.31 9.94
11 H2O20 H2O -1 20 198.6 16.05 36.91 31.27
12 H2O20fc H2O -1 20 208.0 4.70 31.81 23.95
13 H2O20fs H2O -1 20 208.0 6.66 33.04 25.44
14 H2O20es H2O -1 20 209.7 8.72 34.36 27.15
15 H3OpH2O H3Op H2O -1 1 1 33.5 3.26 3.75 3.67
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 3.74 4.80 4.58
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 3.75 5.47 5.08
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 4.97 10.94 9.20
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 5.85 10.14 8.96
20 OHmH2O OHm H2O -1 1 1 26.6 2.64 3.01 2.93
21 OHmH2O2 OHm H2O -1 1 2 48.4 2.97 3.84 3.64
22 OHmH2O3 OHm H2O -1 1 3 67.6 3.21 4.94 4.51
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 1.47 5.34 3.86
24 OHmH2O4cs OHm H2O -1 1 4 84.8 2.39 6.64 5.09
25 OHmH2O5 OHm H2O -1 1 5 100.7 1.49 7.87 5.26
26 OHmH2O6 OHm H2O -1 1 6 115.7 2.29 9.81 7.15
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -11.49 -9.62 -10.85
MD 3.37 10.14 8.08
MAD 4.22 10.85 8.88
RMSD 5.34 14.82 11.94