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WATER27 results

Density functional: PBE0

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 0.03 0.49 0.38
2 H2O3 H2O -1 3 15.8 -0.08 1.34 1.05
3 H2O4 H2O -1 4 27.4 0.69 2.99 2.58
4 H2O5 H2O -1 5 35.9 1.23 4.09 3.62
5 H2O6 H2O -1 6 46.0 -1.09 4.59 3.30
6 H2O6c H2O -1 6 45.8 -0.63 4.68 3.58
7 H2O6b H2O -1 6 45.3 0.61 4.93 4.13
8 H2O6c2 H2O -1 6 44.3 1.61 4.92 4.40
9 H2O8d2d H2O -1 8 72.6 -0.83 7.69 6.02
10 H2O8s4 H2O -1 8 72.6 -0.81 7.70 6.03
11 H2O20 H2O -1 20 198.6 1.80 22.97 19.45
12 H2O20fc H2O -1 20 208.0 -8.41 19.92 14.20
13 H2O20fs H2O -1 20 208.0 -6.72 20.50 15.23
14 H2O20es H2O -1 20 209.7 -5.04 21.37 16.45
15 H3OpH2O H3Op H2O -1 1 1 33.5 2.44 2.94 2.94
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 2.72 3.81 3.73
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 2.57 4.33 4.13
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 1.53 7.57 6.50
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 3.11 7.43 6.76
20 OHmH2O OHm H2O -1 1 1 26.6 2.39 2.70 2.74
21 OHmH2O2 OHm H2O -1 1 2 48.4 2.62 3.43 3.42
22 OHmH2O3 OHm H2O -1 1 3 67.6 2.64 4.37 4.17
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 0.92 4.57 3.79
24 OHmH2O4cs OHm H2O -1 1 4 84.8 1.23 5.37 4.49
25 OHmH2O5 OHm H2O -1 1 5 100.7 -0.11 5.84 4.44
26 OHmH2O6 OHm H2O -1 1 6 115.7 -0.19 7.25 5.64
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -7.59 -5.83 -6.79
MD -0.13 6.74 5.42
MAD 2.21 7.17 5.92
RMSD 3.13 9.43 7.53