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WATER27 results

Density functional: TPSSh

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 -0.39 0.21 0.08
2 H2O3 H2O -1 3 15.8 -1.25 0.63 0.25
3 H2O4 H2O -1 4 27.4 -0.86 2.13 1.62
4 H2O5 H2O -1 5 35.9 -0.60 3.05 2.52
5 H2O6 H2O -1 6 46.0 -4.72 2.67 1.02
6 H2O6c H2O -1 6 45.8 -3.91 3.05 1.61
7 H2O6b H2O -1 6 45.3 -2.10 3.47 2.49
8 H2O6c2 H2O -1 6 44.3 -0.63 3.59 3.00
9 H2O8d2d H2O -1 8 72.6 -5.77 5.15 3.14
10 H2O8s4 H2O -1 8 72.6 -5.82 5.10 3.09
11 H2O20 H2O -1 20 198.6 -9.16 17.05 13.43
12 H2O20fc H2O -1 20 208.0 -24.26 11.84 4.98
13 H2O20fs H2O -1 20 208.0 -21.58 12.85 6.67
14 H2O20es H2O -1 20 209.7 -19.17 14.08 8.47
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.76 2.45 2.43
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 1.76 3.20 3.10
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.27 3.53 3.31
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -2.04 5.61 4.40
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -0.07 5.41 4.66
20 OHmH2O OHm H2O -1 1 1 26.6 1.24 1.68 1.71
21 OHmH2O2 OHm H2O -1 1 2 48.4 1.03 2.10 2.08
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.57 2.81 2.58
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -2.39 2.51 1.38
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -2.53 3.07 1.78
25 OHmH2O5 OHm H2O -1 1 5 100.7 -4.79 3.19 1.21
26 OHmH2O6 OHm H2O -1 1 6 115.7 -5.65 4.14 1.98
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -9.93 -7.56 -8.85
MD -4.44 4.33 2.75
MAD 5.01 4.89 3.40
RMSD 8.16 6.40 4.47