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WATER27 results

Density functional: MPWKCIS1K

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 -0.42 0.21 0.02
2 H2O3 H2O -1 3 15.8 -1.75 0.31 -0.31
3 H2O4 H2O -1 4 27.4 -2.13 0.83 0.21
4 H2O5 H2O -1 5 35.9 -2.37 1.34 0.57
5 H2O6 H2O -1 6 46.0 -6.10 1.31 -0.73
6 H2O6c H2O -1 6 45.8 -5.57 1.17 -0.41
7 H2O6b H2O -1 6 45.3 -4.09 1.43 0.22
8 H2O6c2 H2O -1 6 44.3 -2.65 1.73 0.79
9 H2O8d2d H2O -1 8 72.6 -8.66 1.81 -0.37
10 H2O8s4 H2O -1 8 72.6 -8.61 1.88 -0.32
11 H2O20 H2O -1 20 198.6 -19.12 7.24 1.90
12 H2O20fc H2O -1 20 208.0 -30.53 4.07 -3.45
13 H2O20fs H2O -1 20 208.0 -28.72 4.76 -2.53
14 H2O20es H2O -1 20 209.7 -27.10 5.41 -1.48
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.15 1.79 1.79
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 0.88 2.25 2.16
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 0.28 2.47 2.22
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -4.35 3.28 1.67
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -1.77 3.70 2.68
20 OHmH2O OHm H2O -1 1 1 26.6 0.70 1.17 1.16
21 OHmH2O2 OHm H2O -1 1 2 48.4 0.28 1.39 1.31
22 OHmH2O3 OHm H2O -1 1 3 67.6 -0.39 1.83 1.53
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -2.78 2.15 0.78
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -3.38 2.07 0.68
25 OHmH2O5 OHm H2O -1 1 5 100.7 -5.75 2.39 -0.10
26 OHmH2O6 OHm H2O -1 1 6 115.7 -7.08 2.56 0.05
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -3.84 -1.41 -2.90
MD -6.44 2.19 0.26
MAD 6.68 2.29 1.20
RMSD 10.98 2.77 1.54