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WATER27 results

Density functional: B2PLYP

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 -0.17 0.22 0.11
2 H2O3 H2O -1 3 15.8 -0.49 0.75 0.44
3 H2O4 H2O -1 4 27.4 -0.54 1.28 0.97
4 H2O5 H2O -1 5 35.9 -0.30 1.99 1.59
5 H2O6 H2O -1 6 46.0 -2.42 2.14 1.06
6 H2O6c H2O -1 6 45.8 -2.02 2.13 1.32
7 H2O6b H2O -1 6 45.3 -1.05 2.36 1.73
8 H2O6c2 H2O -1 6 44.3 -0.29 2.39 1.92
9 H2O8d2d H2O -1 8 72.6 -3.03 3.50 2.34
10 H2O8s4 H2O -1 8 72.6 -3.15 3.38 2.22
11 H2O20 H2O -1 20 198.6 -5.43 10.99 8.17
12 H2O20fc H2O -1 20 208.0 -12.87 8.69 4.70
13 H2O20fs H2O -1 20 208.0 -11.44 9.39 5.54
14 H2O20es H2O -1 20 209.7 -10.50 9.74 6.10
15 H3OpH2O H3Op H2O -1 1 1 33.5 0.91 1.31 1.32
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 0.96 1.80 1.78
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 0.71 2.07 1.95
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -1.14 3.60 2.75
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -0.03 3.36 2.84
20 OHmH2O OHm H2O -1 1 1 26.6 0.14 0.42 0.44
21 OHmH2O2 OHm H2O -1 1 2 48.4 -0.15 0.53 0.51
22 OHmH2O3 OHm H2O -1 1 3 67.6 -0.58 0.79 0.64
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -2.19 0.81 0.11
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -2.24 1.08 0.39
25 OHmH2O5 OHm H2O -1 1 5 100.7 -3.67 1.27 -0.01
26 OHmH2O6 OHm H2O -1 1 6 115.7 -4.16 1.76 0.46
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -4.04 -2.56 -3.41
MD -2.56 2.79 1.78
MAD 2.76 2.98 2.03
RMSD 4.42 4.20 2.84