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WATER27 results

Density functional: M062X

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 0.13 0.15
2 H2O3 H2O -1 3 15.8 1.04 1.10
3 H2O4 H2O -1 4 27.4 0.95 1.11
4 H2O5 H2O -1 5 35.9 0.95 1.27
5 H2O6 H2O -1 6 46.0 2.61 3.04
6 H2O6c H2O -1 6 45.8 2.28 2.67
7 H2O6b H2O -1 6 45.3 1.37 1.79
8 H2O6c2 H2O -1 6 44.3 1.26 1.69
9 H2O8d2d H2O -1 8 72.6 2.53 3.41
10 H2O8s4 H2O -1 8 72.6 2.54 3.42
11 H2O20 H2O -1 20 198.6 1.56 5.56
12 H2O20fc H2O -1 20 208.0 6.26 9.98
13 H2O20fs H2O -1 20 208.0 3.63 7.85
14 H2O20es H2O -1 20 209.7 3.48 7.80
15 H3OpH2O H3Op H2O -1 1 1 33.5 2.30 2.32
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 2.53 2.61
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 2.10 2.29
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 2.52 3.30
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 2.84 3.42
20 OHmH2O OHm H2O -1 1 1 26.6 2.95 2.96
21 OHmH2O2 OHm H2O -1 1 2 48.4 3.28 3.34
22 OHmH2O3 OHm H2O -1 1 3 67.6 3.31 3.47
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 3.99 4.21
24 OHmH2O4cs OHm H2O -1 1 4 84.8 5.09 5.25
25 OHmH2O5 OHm H2O -1 1 5 100.7 5.81 6.12
26 OHmH2O6 OHm H2O -1 1 6 115.7 5.76 6.29
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -3.33 -3.42
MD 2.58 3.44
MAD 2.83 3.70
RMSD 3.21 4.34