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WATER27 results

Density functional: B1LYP

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 -0.45 0.30 0.11
2 H2O3 H2O -1 3 15.8 -1.57 0.82 0.28
3 H2O4 H2O -1 4 27.4 -1.99 1.54 1.00
4 H2O5 H2O -1 5 35.9 -2.19 2.19 1.54
5 H2O6 H2O -1 6 46.0 -5.83 2.94 1.01
6 H2O6c H2O -1 6 45.8 -5.27 2.76 1.30
7 H2O6b H2O -1 6 45.3 -3.78 2.78 1.69
8 H2O6c2 H2O -1 6 44.3 -2.52 2.59 1.82
9 H2O8d2d H2O -1 8 72.6 -8.05 4.49 2.44
10 H2O8s4 H2O -1 8 72.6 -8.10 4.44 2.39
11 H2O20 H2O -1 20 198.6 -18.01 12.88 8.23
12 H2O20fc H2O -1 20 208.0 -28.97 12.25 5.13
13 H2O20fs H2O -1 20 208.0 -27.28 12.32 5.58
14 H2O20es H2O -1 20 209.7 -25.63 12.76 6.48
15 H3OpH2O H3Op H2O -1 1 1 33.5 0.84 1.60 1.66
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 0.56 2.19 2.19
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 -0.11 2.50 2.35
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -4.39 4.62 3.20
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -2.36 4.10 3.26
20 OHmH2O OHm H2O -1 1 1 26.6 -0.18 0.36 0.42
21 OHmH2O2 OHm H2O -1 1 2 48.4 -0.85 0.44 0.47
22 OHmH2O3 OHm H2O -1 1 3 67.6 -1.80 0.84 0.64
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -4.68 1.10 -0.12
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -5.00 1.45 0.21
25 OHmH2O5 OHm H2O -1 1 5 100.7 -7.56 1.99 -0.32
26 OHmH2O6 OHm H2O -1 1 6 115.7 -8.90 2.52 0.20
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -4.27 -1.34 -3.03
MD -6.61 3.61 1.86
MAD 6.71 3.71 2.11
RMSD 10.58 5.37 2.95