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WATER27 results

Density functional: mPW1LYP

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)
1 H2O2 H2O -1 2 5.01 0.21 0.86
2 H2O3 H2O -1 3 15.8 0.25 2.38
3 H2O4 H2O -1 4 27.4 0.84 3.79
4 H2O5 H2O -1 5 35.9 1.52 5.06
5 H2O6 H2O -1 6 46.0 -0.55 6.75
6 H2O6c H2O -1 6 45.8 -0.14 6.52
7 H2O6b H2O -1 6 45.3 1.07 6.45
8 H2O6c2 H2O -1 6 44.3 2.02 6.24
9 H2O8d2d H2O -1 8 72.6 -0.24 9.69
10 H2O8s4 H2O -1 8 72.6 -0.29 9.65
11 H2O20 H2O -1 20 198.6 3.34 27.19
12 H2O20fc H2O -1 20 208.0 -6.12 26.33
13 H2O20fs H2O -1 20 208.0 -4.43 26.64
14 H2O20es H2O -1 20 209.7 -3.02 26.82
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.70 2.35
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 2.23 3.57
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 2.31 4.43
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 1.77 8.86
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 2.86 8.03
20 OHmH2O OHm H2O -1 1 1 26.6 0.77 1.28
21 OHmH2O2 OHm H2O -1 1 2 48.4 0.90 2.02
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.75 2.90
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -0.88 4.14
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -0.86 4.77
25 OHmH2O5 OHm H2O -1 1 5 100.7 -2.24 6.12
26 OHmH2O6 OHm H2O -1 1 6 115.7 -2.39 7.18
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -4.14 -1.47
MD -0.10 8.09
MAD 1.77 8.20
RMSD 2.29 11.53