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WATER27 results

Density functional: revTPSS0

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 0.20 0.04
2 H2O3 H2O -1 3 15.8 -1.04 0.53 0.05
3 H2O4 H2O -1 4 27.4 -1.14 1.35 0.68
4 H2O5 H2O -1 5 35.9 -1.19 1.91 1.14
5 H2O6 H2O -1 6 46.0 -4.15 2.03 0.12
6 H2O6c H2O -1 6 45.8 -3.70 2.06 0.38
7 H2O6b H2O -1 6 45.3 -2.47 2.21 0.95
8 H2O6c2 H2O -1 6 44.3 -1.32 2.27 1.40
9 H2O8d2d H2O -1 8 72.6 -5.85 3.34 0.83
10 H2O8s4 H2O -1 8 72.6 -5.80 3.39 0.88
11 H2O20 H2O -1 20 198.6 -12.20 10.52 5.17
12 H2O20fc H2O -1 20 208.0 -22.38 8.11 -0.23
13 H2O20fs H2O -1 20 208.0 -20.95 8.32 0.59
14 H2O20es H2O -1 20 209.7 -19.22 9.17 1.89
15 H3OpH2O H3Op H2O -1 1 1 33.5 0.67 1.22 1.15
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 0.67 1.85 1.65
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 0.35 2.26 1.87
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -2.88 3.64 1.98
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -1.39 3.28 2.18
20 OHmH2O OHm H2O -1 1 1 26.6 0.60 0.95 0.94
21 OHmH2O2 OHm H2O -1 1 2 48.4 0.56 1.44 1.33
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.18 2.06 1.67
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -1.75 2.24 1.03
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -2.07 2.45 1.08
25 OHmH2O5 OHm H2O -1 1 5 100.7 -3.48 3.04 0.91
26 OHmH2O6 OHm H2O -1 1 6 115.7 -4.51 3.58 1.13
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -3.96 -2.01 -3.19
MD -4.40 3.02 1.02
MAD 4.62 3.16 1.28
RMSD 7.78 4.10 1.65