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WATER27 results

Density functional: rPW86PBE

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 0.07 0.56 0.49
2 H2O3 H2O -1 3 15.8 0.20 1.73 1.55
3 H2O4 H2O -1 4 27.4 1.07 3.58 3.30
4 H2O5 H2O -1 5 35.9 1.51 4.59 4.32
5 H2O6 H2O -1 6 46.0 -0.24 5.96 4.91
6 H2O6c H2O -1 6 45.8 0.23 6.10 5.17
7 H2O6b H2O -1 6 45.3 1.25 5.94 5.37
8 H2O6c2 H2O -1 6 44.3 1.76 5.30 5.02
9 H2O8d2d H2O -1 8 72.6 0.53 9.84 8.50
10 H2O8s4 H2O -1 8 72.6 0.47 9.78 8.45
11 H2O20 H2O -1 20 198.6 4.21 26.72 24.47
12 H2O20fc H2O -1 20 208.0 -4.63 26.28 21.54
13 H2O20fs H2O -1 20 208.0 -3.59 25.93 21.71
14 H2O20es H2O -1 20 209.7 -1.72 26.82 23.04
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.90 2.48 2.50
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 1.92 3.14 3.13
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.64 3.57 3.48
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 1.33 7.84 7.10
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 2.02 6.67 6.27
20 OHmH2O OHm H2O -1 1 1 26.6 0.99 1.34 1.41
21 OHmH2O2 OHm H2O -1 1 2 48.4 0.89 1.78 1.84
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.71 2.60 2.51
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -1.23 2.85 2.16
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -0.57 4.10 3.30
25 OHmH2O5 OHm H2O -1 1 5 100.7 -1.64 4.96 3.76
26 OHmH2O6 OHm H2O -1 1 6 115.7 -1.59 6.63 5.26
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -7.24 -5.30 -6.28
MD 0.01 7.47 6.46
MAD 1.67 7.87 6.92
RMSD 2.29 11.27 9.76