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WATER27 results

Density functional: mPWLYP

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 0.15 0.70 0.60
2 H2O3 H2O -1 3 15.8 0.13 1.84 1.56
3 H2O4 H2O -1 4 27.4 1.09 3.83 3.45
4 H2O5 H2O -1 5 35.9 1.74 5.10 4.72
5 H2O6 H2O -1 6 46.0 -0.81 5.97 4.68
6 H2O6c H2O -1 6 45.8 -0.24 6.13 5.03
7 H2O6b H2O -1 6 45.3 1.25 6.36 5.63
8 H2O6c2 H2O -1 6 44.3 2.20 6.08 5.66
9 H2O8d2d H2O -1 8 72.6 -0.09 9.98 8.43
10 H2O8s4 H2O -1 8 72.6 -0.16 9.91 8.36
11 H2O20 H2O -1 20 198.6 4.77 29.15 26.41
12 H2O20fc H2O -1 20 208.0 -7.30 26.05 20.68
13 H2O20fs H2O -1 20 208.0 -5.33 26.53 21.72
14 H2O20es H2O -1 20 209.7 -3.32 27.50 23.16
15 H3OpH2O H3Op H2O -1 1 1 33.5 2.25 2.87 2.88
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 2.39 3.71 3.67
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 2.14 4.23 4.09
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 1.75 8.81 7.91
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 2.90 7.96 7.43
20 OHmH2O OHm H2O -1 1 1 26.6 0.98 1.37 1.42
21 OHmH2O2 OHm H2O -1 1 2 48.4 0.67 1.64 1.67
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.29 2.35 2.20
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -2.32 2.13 1.28
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -1.90 3.19 2.22
25 OHmH2O5 OHm H2O -1 1 5 100.7 -3.77 3.47 1.96
26 OHmH2O6 OHm H2O -1 1 6 115.7 -3.81 5.14 3.48
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -8.77 -6.62 -7.74
MD -0.49 7.61 6.39
MAD 2.31 8.10 6.97
RMSD 3.16 11.66 9.95