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WATER27 results

Density functional: PBE1KCIS

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 0.00 0.60 0.37
2 H2O3 H2O -1 3 15.8 -0.41 1.54 0.78
3 H2O4 H2O -1 4 27.4 0.08 2.77 2.04
4 H2O5 H2O -1 5 35.9 0.45 3.65 2.92
5 H2O6 H2O -1 6 46.0 -1.99 4.68 2.51
6 H2O6c H2O -1 6 45.8 -1.54 4.53 2.78
7 H2O6b H2O -1 6 45.3 -0.31 4.56 3.31
8 H2O6c2 H2O -1 6 44.3 0.65 4.42 3.54
9 H2O8d2d H2O -1 8 72.6 -2.31 6.70 4.67
10 H2O8s4 H2O -1 8 72.6 -2.26 6.77 4.72
11 H2O20 H2O -1 20 198.6 -2.04 18.71 15.84
12 H2O20fc H2O -1 20 208.0 -12.30 16.70 10.60
13 H2O20fs H2O -1 20 208.0 -10.51 16.96 11.69
14 H2O20es H2O -1 20 209.7 -9.08 17.29 12.66
15 H3OpH2O H3Op H2O -1 1 1 33.5 2.02 2.62 2.55
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 2.01 3.23 3.08
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.68 3.58 3.31
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 0.20 6.60 5.28
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 1.80 6.42 5.56
20 OHmH2O OHm H2O -1 1 1 26.6 1.31 1.78 1.70
21 OHmH2O2 OHm H2O -1 1 2 48.4 1.11 2.14 1.97
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.82 2.78 2.43
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -1.07 3.52 1.91
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -1.05 4.12 2.33
25 OHmH2O5 OHm H2O -1 1 5 100.7 -2.74 4.91 1.97
26 OHmH2O6 OHm H2O -1 1 6 115.7 -3.00 5.74 2.97
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -6.17 -3.68 -5.39
MD -1.65 5.69 4.00
MAD 2.55 5.96 4.40
RMSD 4.04 7.80 5.79