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WATER27 results

Density functional: B3P86

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 -0.41 0.20 0.03
2 H2O3 H2O -1 3 15.8 -0.96 0.99 0.45
3 H2O4 H2O -1 4 27.4 -0.62 2.47 1.76
4 H2O5 H2O -1 5 35.9 -0.46 3.29 2.57
5 H2O6 H2O -1 6 46.0 -3.79 3.90 1.78
6 H2O6c H2O -1 6 45.8 -3.11 4.15 2.24
7 H2O6b H2O -1 6 45.3 -1.64 4.12 2.82
8 H2O6c2 H2O -1 6 44.3 -0.50 3.83 3.01
9 H2O8d2d H2O -1 8 72.6 -4.48 6.84 4.26
10 H2O8s4 H2O -1 8 72.6 -4.51 6.82 4.23
11 H2O20 H2O -1 20 198.6 -8.58 18.31 13.88
12 H2O20fc H2O -1 20 208.0 -19.69 17.75 9.19
13 H2O20fs H2O -1 20 208.0 -18.10 17.53 9.90
14 H2O20es H2O -1 20 209.7 -16.00 18.37 11.44
15 H3OpH2O H3Op H2O -1 1 1 33.5 2.22 2.94 2.84
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 2.15 3.65 3.42
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.55 3.90 3.53
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -1.64 6.26 4.69
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 0.47 6.12 5.10
20 OHmH2O OHm H2O -1 1 1 26.6 1.61 2.07 2.04
21 OHmH2O2 OHm H2O -1 1 2 48.4 1.38 2.51 2.37
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.89 3.22 2.82
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -1.77 3.39 1.85
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -1.38 4.52 2.74
25 OHmH2O5 OHm H2O -1 1 5 100.7 -3.35 5.01 2.39
26 OHmH2O6 OHm H2O -1 1 6 115.7 -4.06 6.16 3.33
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -9.37 -6.89 -8.32
MD -3.49 5.61 3.57
MAD 4.25 6.12 4.19
RMSD 6.82 8.05 5.35