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WATER27 results

Density functional: MN15

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(BJ)
1 H2O2 H2O -1 2 5.01 0.10 0.11
2 H2O3 H2O -1 3 15.8 0.69 0.70
3 H2O4 H2O -1 4 27.4 0.58 0.59
4 H2O5 H2O -1 5 35.9 0.68 0.69
5 H2O6 H2O -1 6 46.0 1.70 1.73
6 H2O6c H2O -1 6 45.8 1.47 1.50
7 H2O6b H2O -1 6 45.3 0.75 0.78
8 H2O6c2 H2O -1 6 44.3 0.89 0.92
9 H2O8d2d H2O -1 8 72.6 1.07 1.12
10 H2O8s4 H2O -1 8 72.6 1.16 1.21
11 H2O20 H2O -1 20 198.6 -0.64 -0.33
12 H2O20fc H2O -1 20 208.0 1.55 1.83
13 H2O20fs H2O -1 20 208.0 -0.24 0.06
14 H2O20es H2O -1 20 209.7 -0.16 0.15
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.36 1.36
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 1.69 1.69
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.45 1.46
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 0.79 0.83
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 1.27 1.31
20 OHmH2O OHm H2O -1 1 1 26.6 0.65 0.65
21 OHmH2O2 OHm H2O -1 1 2 48.4 0.96 0.97
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.91 0.92
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 2.08 2.10
24 OHmH2O4cs OHm H2O -1 1 4 84.8 2.56 2.58
25 OHmH2O5 OHm H2O -1 1 5 100.7 3.45 3.48
26 OHmH2O6 OHm H2O -1 1 6 115.7 3.07 3.10
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -0.91 -0.91
MD 1.07 1.13
MAD 1.22 1.23
RMSD 1.46 1.48