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WATER27 results

Density functional: BP86

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 -0.67 0.16 -0.08
2 H2O3 H2O -1 3 15.8 -1.55 1.13 0.33
3 H2O4 H2O -1 4 27.4 -1.20 2.85 1.89
4 H2O5 H2O -1 5 35.9 -1.35 3.52 2.52
5 H2O6 H2O -1 6 46.0 -5.34 4.83 1.80
6 H2O6c H2O -1 6 45.8 -4.55 4.98 2.31
7 H2O6b H2O -1 6 45.3 -2.84 4.68 2.86
8 H2O6c2 H2O -1 6 44.3 -1.69 3.97 2.80
9 H2O8d2d H2O -1 8 72.6 -6.37 8.25 4.67
10 H2O8s4 H2O -1 8 72.6 -6.36 8.28 4.68
11 H2O20 H2O -1 20 198.6 -13.29 20.89 14.40
12 H2O20fc H2O -1 20 208.0 -26.20 21.93 9.85
13 H2O20fs H2O -1 20 208.0 -24.50 21.16 10.24
14 H2O20es H2O -1 20 209.7 -22.07 21.89 11.90
15 H3OpH2O H3Op H2O -1 1 1 33.5 2.43 3.39 3.26
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 1.80 3.75 3.47
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 0.70 3.73 3.24
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -3.36 6.85 4.60
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -1.02 6.28 4.84
20 OHmH2O OHm H2O -1 1 1 26.6 1.93 2.58 2.52
21 OHmH2O2 OHm H2O -1 1 2 48.4 1.22 2.73 2.54
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.37 3.43 2.88
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -3.37 3.59 1.35
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -2.54 5.35 2.85
25 OHmH2O5 OHm H2O -1 1 5 100.7 -5.21 6.09 2.28
26 OHmH2O6 OHm H2O -1 1 6 115.7 -6.00 7.51 3.49
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -13.19 -9.77 -11.83
MD -5.34 6.45 3.54
MAD 5.97 7.17 4.43
RMSD 9.39 9.57 5.76