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WATER27 results

Density functional: M08HX

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 0.26 0.28
2 H2O3 H2O -1 3 15.8 0.92 0.97
3 H2O4 H2O -1 4 27.4 0.69 0.84
4 H2O5 H2O -1 5 35.9 0.75 1.06
5 H2O6 H2O -1 6 46.0 1.27 1.68
6 H2O6c H2O -1 6 45.8 1.06 1.44
7 H2O6b H2O -1 6 45.3 0.72 1.13
8 H2O6c2 H2O -1 6 44.3 1.14 1.56
9 H2O8d2d H2O -1 8 72.6 0.40 1.26
10 H2O8s4 H2O -1 8 72.6 0.29 1.16
11 H2O20 H2O -1 20 198.6 -1.81 2.12
12 H2O20fc H2O -1 20 208.0 -0.68 2.96
13 H2O20fs H2O -1 20 208.0 -2.74 1.40
14 H2O20es H2O -1 20 209.7 -2.36 1.88
15 H3OpH2O H3Op H2O -1 1 1 33.5 -0.06 -0.04
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 0.65 0.73
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 0.54 0.72
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -0.08 0.68
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 0.07 0.63
20 OHmH2O OHm H2O -1 1 1 26.6 1.12 1.12
21 OHmH2O2 OHm H2O -1 1 2 48.4 1.53 1.59
22 OHmH2O3 OHm H2O -1 1 3 67.6 1.51 1.66
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 2.40 2.62
24 OHmH2O4cs OHm H2O -1 1 4 84.8 2.56 2.71
25 OHmH2O5 OHm H2O -1 1 5 100.7 3.69 3.99
26 OHmH2O6 OHm H2O -1 1 6 115.7 2.85 3.37
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 2.79 2.70
MD 0.72 1.56
MAD 1.29 1.57
RMSD 1.63 1.83