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WATER27 results

Density functional: revTPSSh

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 -0.31 0.23 0.08
2 H2O3 H2O -1 3 15.8 -0.97 0.74 0.30
3 H2O4 H2O -1 4 27.4 -0.93 1.71 1.15
4 H2O5 H2O -1 5 35.9 -0.94 2.36 1.69
5 H2O6 H2O -1 6 46.0 -3.93 2.64 0.90
6 H2O6c H2O -1 6 45.8 -3.44 2.63 1.20
7 H2O6b H2O -1 6 45.3 -2.16 2.81 1.71
8 H2O6c2 H2O -1 6 44.3 -1.09 2.75 1.99
9 H2O8d2d H2O -1 8 72.6 -5.35 4.32 2.16
10 H2O8s4 H2O -1 8 72.6 -5.29 4.37 2.22
11 H2O20 H2O -1 20 198.6 -10.47 13.55 8.75
12 H2O20fc H2O -1 20 208.0 -21.47 10.50 3.22
13 H2O20fs H2O -1 20 208.0 -19.93 10.81 3.99
14 H2O20es H2O -1 20 209.7 -18.04 11.81 5.39
15 H3OpH2O H3Op H2O -1 1 1 33.5 0.81 1.38 1.37
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 0.66 1.90 1.78
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 0.23 2.23 1.96
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -2.69 4.21 2.76
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -1.38 3.56 2.63
20 OHmH2O OHm H2O -1 1 1 26.6 0.63 1.01 1.03
21 OHmH2O2 OHm H2O -1 1 2 48.4 0.42 1.36 1.31
22 OHmH2O3 OHm H2O -1 1 3 67.6 -0.04 1.95 1.66
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -2.27 1.98 0.91
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -2.36 2.42 1.26
25 OHmH2O5 OHm H2O -1 1 5 100.7 -3.82 3.16 1.22
26 OHmH2O6 OHm H2O -1 1 6 115.7 -4.73 3.83 1.68
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -5.94 -3.84 -5.06
MD -4.25 3.57 1.82
MAD 4.46 3.85 2.20
RMSD 7.40 5.18 2.83