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WATER27 results

Density functional: B3LYP

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 -0.39 0.34 0.24
2 H2O3 H2O -1 3 15.8 -1.39 0.93 0.69
3 H2O4 H2O -1 4 27.4 -1.47 2.09 1.85
4 H2O5 H2O -1 5 35.9 -1.60 2.76 2.52
5 H2O6 H2O -1 6 46.0 -5.17 3.63 2.39
6 H2O6c H2O -1 6 45.8 -4.60 3.59 2.66
7 H2O6b H2O -1 6 45.3 -3.07 3.54 2.98
8 H2O6c2 H2O -1 6 44.3 -1.80 3.26 3.00
9 H2O8d2d H2O -1 8 72.6 -6.89 5.90 4.64
10 H2O8s4 H2O -1 8 72.6 -6.90 5.89 4.63
11 H2O20 H2O -1 20 198.6 -14.69 16.10 13.89
12 H2O20fc H2O -1 20 208.0 -25.91 16.15 11.40
13 H2O20fs H2O -1 20 208.0 -24.23 15.94 11.65
14 H2O20es H2O -1 20 209.7 -22.49 16.33 12.54
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.23 2.02 2.16
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 0.98 2.66 2.80
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 0.33 3.00 3.06
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -3.46 5.57 4.88
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -1.42 5.05 4.76
20 OHmH2O OHm H2O -1 1 1 26.6 0.59 1.13 1.28
21 OHmH2O2 OHm H2O -1 1 2 48.4 0.07 1.36 1.54
22 OHmH2O3 OHm H2O -1 1 3 67.6 -0.73 1.92 1.96
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -3.71 2.11 1.36
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -3.77 2.83 2.04
25 OHmH2O5 OHm H2O -1 1 5 100.7 -6.33 3.22 1.75
26 OHmH2O6 OHm H2O -1 1 6 115.7 -7.39 4.19 2.69
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -5.79 -2.87 -4.42
MD -5.55 4.76 3.74
MAD 5.79 4.98 4.07
RMSD 9.26 6.95 5.48