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WATER27 results

Density functional: HISS

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 0.26 0.64 0.47
2 H2O3 H2O -1 3 15.8 0.54 1.69 1.18
3 H2O4 H2O -1 4 27.4 1.53 3.41 2.65
4 H2O5 H2O -1 5 35.9 2.37 4.76 3.85
5 H2O6 H2O -1 6 46.0 0.49 5.15 3.14
6 H2O6c H2O -1 6 45.8 0.90 5.23 3.44
7 H2O6b H2O -1 6 45.3 2.05 5.62 4.21
8 H2O6c2 H2O -1 6 44.3 3.13 5.89 4.87
9 H2O8d2d H2O -1 8 72.6 1.34 8.40 5.62
10 H2O8s4 H2O -1 8 72.6 1.41 8.46 5.68
11 H2O20 H2O -1 20 198.6 7.26 25.34 19.08
12 H2O20fc H2O -1 20 208.0 -1.46 22.14 13.07
13 H2O20fs H2O -1 20 208.0 0.04 22.87 14.40
14 H2O20es H2O -1 20 209.7 1.63 23.89 15.78
15 H3OpH2O H3Op H2O -1 1 1 33.5 2.38 2.79 2.66
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 3.27 4.16 3.86
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 3.58 5.03 4.54
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 3.16 8.22 6.32
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 4.68 8.30 7.00
20 OHmH2O OHm H2O -1 1 1 26.6 2.27 2.52 2.46
21 OHmH2O2 OHm H2O -1 1 2 48.4 3.08 3.73 3.54
22 OHmH2O3 OHm H2O -1 1 3 67.6 3.46 4.89 4.39
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 2.64 5.57 4.33
24 OHmH2O4cs OHm H2O -1 1 4 84.8 2.73 6.02 4.61
25 OHmH2O5 OHm H2O -1 1 5 100.7 2.07 6.86 4.72
26 OHmH2O6 OHm H2O -1 1 6 115.7 2.18 8.23 5.68
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -4.66 -3.27 -4.24
MD 1.94 7.65 5.46
MAD 2.39 7.89 5.77
RMSD 2.84 10.45 7.26