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WATER27 results

Density functional: B2GPPLYP

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 -0.05 0.22 0.13
2 H2O3 H2O -1 3 15.8 -0.10 0.77 0.48
3 H2O4 H2O -1 4 27.4 -0.07 1.17 0.88
4 H2O5 H2O -1 5 35.9 0.33 1.90 1.55
5 H2O6 H2O -1 6 46.0 -1.26 1.85 0.94
6 H2O6c H2O -1 6 45.8 -0.94 1.90 1.18
7 H2O6b H2O -1 6 45.3 -0.15 2.18 1.63
8 H2O6c2 H2O -1 6 44.3 0.48 2.35 1.91
9 H2O8d2d H2O -1 8 72.6 -1.45 2.94 1.98
10 H2O8s4 H2O -1 8 72.6 -1.55 2.85 1.88
11 H2O20 H2O -1 20 198.6 -1.50 9.77 7.39
12 H2O20fc H2O -1 20 208.0 -7.64 7.00 3.69
13 H2O20fs H2O -1 20 208.0 -6.32 7.94 4.69
14 H2O20es H2O -1 20 209.7 -5.63 8.23 5.16
15 H3OpH2O H3Op H2O -1 1 1 33.5 0.90 1.16 1.15
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 1.16 1.73 1.68
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.12 2.04 1.92
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 0.02 3.24 2.53
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 0.86 3.18 2.72
20 OHmH2O OHm H2O -1 1 1 26.6 0.34 0.54 0.53
21 OHmH2O2 OHm H2O -1 1 2 48.4 0.31 0.78 0.73
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.10 1.03 0.89
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -0.95 1.14 0.50
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -0.99 1.31 0.66
25 OHmH2O5 OHm H2O -1 1 5 100.7 -2.01 1.44 0.29
26 OHmH2O6 OHm H2O -1 1 6 115.7 -2.26 1.80 0.67
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -3.02 -2.02 -2.65
MD -1.12 2.54 1.67
MAD 1.54 2.68 1.87
RMSD 2.47 3.64 2.49