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WATER27 results

Density functional: DSD-BLYP

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 -0.15 0.10 0.04
2 H2O3 H2O -1 3 15.8 -0.41 0.40 0.22
3 H2O4 H2O -1 4 27.4 -0.61 0.55 0.41
4 H2O5 H2O -1 5 35.9 -0.36 1.10 0.93
5 H2O6 H2O -1 6 46.0 -2.09 0.81 0.24
6 H2O6c H2O -1 6 45.8 -1.77 0.87 0.47
7 H2O6b H2O -1 6 45.3 -1.00 1.17 0.88
8 H2O6c2 H2O -1 6 44.3 -0.37 1.37 1.13
9 H2O8d2d H2O -1 8 72.6 -2.76 1.34 0.83
10 H2O8s4 H2O -1 8 72.6 -2.85 1.25 0.74
11 H2O20 H2O -1 20 198.6 -5.02 5.47 4.15
12 H2O20fc H2O -1 20 208.0 -11.16 2.48 0.59
13 H2O20fs H2O -1 20 208.0 -9.82 3.45 1.56
14 H2O20es H2O -1 20 209.7 -9.22 3.68 1.92
15 H3OpH2O H3Op H2O -1 1 1 33.5 0.62 0.87 0.90
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 0.68 1.21 1.24
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 0.49 1.36 1.34
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -1.11 1.89 1.51
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -0.20 1.96 1.74
20 OHmH2O OHm H2O -1 1 1 26.6 0.07 0.26 0.28
21 OHmH2O2 OHm H2O -1 1 2 48.4 -0.15 0.29 0.30
22 OHmH2O3 OHm H2O -1 1 3 67.6 -0.51 0.36 0.33
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -1.67 0.28 -0.12
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -1.81 0.33 -0.04
25 OHmH2O5 OHm H2O -1 1 5 100.7 -2.98 0.23 -0.53
26 OHmH2O6 OHm H2O -1 1 6 115.7 -3.41 0.37 -0.31
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -2.88 -1.94 -2.49
MD -2.24 1.17 0.68
MAD 2.38 1.31 0.94
RMSD 3.82 1.80 1.29