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WATER27 results

Density functional: B3PW91

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 -0.95 -0.13 -0.29
2 H2O3 H2O -1 3 15.8 -2.75 -0.12 -0.61
3 H2O4 H2O -1 4 27.4 -3.43 0.59 0.03
4 H2O5 H2O -1 5 35.9 -4.01 0.84 0.29
5 H2O6 H2O -1 6 46.0 -9.11 0.91 -1.19
6 H2O6c H2O -1 6 45.8 -8.27 1.11 -0.66
7 H2O6b H2O -1 6 45.3 -6.39 1.05 -0.08
8 H2O6c2 H2O -1 6 44.3 -4.76 0.87 0.23
9 H2O8d2d H2O -1 8 72.6 -12.49 1.96 -0.36
10 H2O8s4 H2O -1 8 72.6 -12.52 1.95 -0.39
11 H2O20 H2O -1 20 198.6 -28.81 5.20 1.29
12 H2O20fc H2O -1 20 208.0 -43.29 4.24 -3.93
13 H2O20fs H2O -1 20 208.0 -41.13 4.02 -3.29
14 H2O20es H2O -1 20 209.7 -38.77 4.73 -1.81
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.38 2.31 2.33
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 0.58 2.50 2.46
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 -0.65 2.36 2.18
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -7.36 2.75 1.38
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -4.19 3.05 2.27
20 OHmH2O OHm H2O -1 1 1 26.6 0.76 1.39 1.45
21 OHmH2O2 OHm H2O -1 1 2 48.4 -0.21 1.27 1.29
22 OHmH2O3 OHm H2O -1 1 3 67.6 -1.40 1.61 1.39
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -5.21 1.57 0.06
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -5.50 2.22 0.56
25 OHmH2O5 OHm H2O -1 1 5 100.7 -8.73 2.32 -0.33
26 OHmH2O6 OHm H2O -1 1 6 115.7 -10.63 2.65 -0.09
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -9.12 -5.78 -7.63
MD -9.89 1.76 -0.13
MAD 10.09 2.20 1.40
RMSD 15.95 2.65 2.12