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WATER27 results

Density functional: M05

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)
1 H2O2 H2O -1 2 5.01 0.15 0.45
2 H2O3 H2O -1 3 15.8 -0.19 0.72
3 H2O4 H2O -1 4 27.4 -0.14 1.35
4 H2O5 H2O -1 5 35.9 -0.14 1.81
5 H2O6 H2O -1 6 46.0 -1.18 2.57
6 H2O6c H2O -1 6 45.8 -0.98 2.47
7 H2O6b H2O -1 6 45.3 -0.49 2.40
8 H2O6c2 H2O -1 6 44.3 -0.10 2.17
9 H2O8d2d H2O -1 8 72.6 -1.80 3.94
10 H2O8s4 H2O -1 8 72.6 -1.82 3.91
11 H2O20 H2O -1 20 198.6 -4.87 10.37
12 H2O20fc H2O -1 20 208.0 -7.75 11.60
13 H2O20fs H2O -1 20 208.0 -7.95 10.94
14 H2O20es H2O -1 20 209.7 -7.10 11.41
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.53 1.84
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 0.16 0.87
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 0.13 1.30
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -1.04 3.15
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 1.01 3.99
20 OHmH2O OHm H2O -1 1 1 26.6 0.48 0.68
21 OHmH2O2 OHm H2O -1 1 2 48.4 -0.35 0.16
22 OHmH2O3 OHm H2O -1 1 3 67.6 -0.47 0.69
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -1.00 1.32
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -1.47 1.10
25 OHmH2O5 OHm H2O -1 1 5 100.7 -2.18 1.60
26 OHmH2O6 OHm H2O -1 1 6 115.7 -2.40 2.42
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 4.07 5.12
MD -1.33 3.35
MAD 1.89 3.35
RMSD 2.99 4.80