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WATER27 results

Density functional: revTPSS

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 -0.30 0.26 0.15
2 H2O3 H2O -1 3 15.8 -0.85 0.94 0.63
3 H2O4 H2O -1 4 27.4 -0.69 2.04 1.73
4 H2O5 H2O -1 5 35.9 -0.65 2.77 2.39
5 H2O6 H2O -1 6 46.0 -3.60 3.19 1.98
6 H2O6c H2O -1 6 45.8 -3.08 3.17 2.28
7 H2O6b H2O -1 6 45.3 -1.78 3.34 2.69
8 H2O6c2 H2O -1 6 44.3 -0.78 3.20 2.76
9 H2O8d2d H2O -1 8 72.6 -4.73 5.18 3.88
10 H2O8s4 H2O -1 8 72.6 -4.67 5.23 3.93
11 H2O20 H2O -1 20 198.6 -8.57 16.14 13.14
12 H2O20fc H2O -1 20 208.0 -20.08 12.67 8.05
13 H2O20fs H2O -1 20 208.0 -18.49 13.04 8.67
14 H2O20es H2O -1 20 209.7 -16.48 14.16 10.08
15 H3OpH2O H3Op H2O -1 1 1 33.5 0.94 1.53 1.60
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 0.70 1.97 2.02
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 0.21 2.26 2.21
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -2.37 4.74 3.85
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -1.23 3.87 3.36
20 OHmH2O OHm H2O -1 1 1 26.6 0.69 1.09 1.16
21 OHmH2O2 OHm H2O -1 1 2 48.4 0.38 1.36 1.43
22 OHmH2O3 OHm H2O -1 1 3 67.6 -0.11 1.95 1.86
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -2.51 1.89 1.18
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -2.41 2.52 1.82
25 OHmH2O5 OHm H2O -1 1 5 100.7 -3.85 3.39 2.03
26 OHmH2O6 OHm H2O -1 1 6 115.7 -4.64 4.18 2.78
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -7.32 -5.13 -6.29
MD -3.94 4.11 3.01
MAD 4.15 4.49 3.48
RMSD 6.87 6.15 4.63