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WATER27 results

Density functional: B1P86

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 -0.46 0.14 -0.04
2 H2O3 H2O -1 3 15.8 -1.08 0.82 0.26
3 H2O4 H2O -1 4 27.4 -0.90 2.12 1.38
4 H2O5 H2O -1 5 35.9 -0.82 2.83 2.09
5 H2O6 H2O -1 6 46.0 -4.16 3.35 1.19
6 H2O6c H2O -1 6 45.8 -3.50 3.60 1.63
7 H2O6b H2O -1 6 45.3 -2.07 3.55 2.21
8 H2O6c2 H2O -1 6 44.3 -0.93 3.29 2.45
9 H2O8d2d H2O -1 8 72.6 -5.15 5.93 3.29
10 H2O8s4 H2O -1 8 72.6 -5.16 5.92 3.26
11 H2O20 H2O -1 20 198.6 -10.69 15.59 11.13
12 H2O20fc H2O -1 20 208.0 -21.36 15.31 6.58
13 H2O20fs H2O -1 20 208.0 -19.87 15.00 7.26
14 H2O20es H2O -1 20 209.7 -17.86 15.77 8.74
15 H3OpH2O H3Op H2O -1 1 1 33.5 2.05 2.76 2.64
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 1.96 3.42 3.17
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.34 3.64 3.24
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -2.18 5.54 3.93
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -0.02 5.50 4.45
20 OHmH2O OHm H2O -1 1 1 26.6 1.56 2.01 1.96
21 OHmH2O2 OHm H2O -1 1 2 48.4 1.35 2.45 2.29
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.83 3.12 2.69
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -1.74 3.31 1.73
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -1.42 4.36 2.51
25 OHmH2O5 OHm H2O -1 1 5 100.7 -3.35 4.82 2.13
26 OHmH2O6 OHm H2O -1 1 6 115.7 -4.18 5.82 2.91
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -8.67 -6.26 -7.67
MD -3.94 4.95 2.87
MAD 4.62 5.42 3.44
RMSD 7.46 7.00 4.30