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WATER27 results

Density functional: TPSS0

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 0.19 0.10
2 H2O3 H2O -1 3 15.8 -1.32 0.51 0.28
3 H2O4 H2O -1 4 27.4 -1.24 1.66 1.36
4 H2O5 H2O -1 5 35.9 -1.05 2.52 2.19
5 H2O6 H2O -1 6 46.0 -5.00 2.18 0.95
6 H2O6c H2O -1 6 45.8 -4.28 2.45 1.43
7 H2O6b H2O -1 6 45.3 -2.60 2.81 2.16
8 H2O6c2 H2O -1 6 44.3 -1.12 3.01 2.66
9 H2O8d2d H2O -1 8 72.6 -6.51 4.09 2.61
10 H2O8s4 H2O -1 8 72.6 -6.55 4.05 2.57
11 H2O20 H2O -1 20 198.6 -11.85 13.85 11.05
12 H2O20fc H2O -1 20 208.0 -25.53 9.51 4.17
13 H2O20fs H2O -1 20 208.0 -23.05 10.45 5.60
14 H2O20es H2O -1 20 209.7 -20.98 11.42 7.02
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.44 2.10 2.16
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 1.55 2.93 2.97
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.15 3.35 3.29
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -2.55 4.91 4.05
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -0.49 4.86 4.40
20 OHmH2O OHm H2O -1 1 1 26.6 1.10 1.52 1.62
21 OHmH2O2 OHm H2O -1 1 2 48.4 1.04 2.07 2.17
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.62 2.80 2.73
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -1.92 2.79 2.04
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -2.30 3.07 2.24
25 OHmH2O5 OHm H2O -1 1 5 100.7 -4.42 3.27 1.89
26 OHmH2O6 OHm H2O -1 1 6 115.7 -5.44 4.01 2.47
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -7.35 -5.04 -6.27
MD -4.78 3.75 2.59
MAD 5.29 4.13 3.05
RMSD 8.68 5.26 3.79