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WATER27 results

Density functional: MN12SX

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(BJ)
1 H2O2 H2O -1 2 5.01 -0.60 -0.51
2 H2O3 H2O -1 3 15.8 -1.34 -1.07
3 H2O4 H2O -1 4 27.4 -3.01 -2.51
4 H2O5 H2O -1 5 35.9 -4.30 -3.60
5 H2O6 H2O -1 6 46.0 -4.44 -3.24
6 H2O6c H2O -1 6 45.8 -4.73 -3.59
7 H2O6b H2O -1 6 45.3 -5.30 -4.29
8 H2O6c2 H2O -1 6 44.3 -5.15 -4.30
9 H2O8d2d H2O -1 8 72.6 -8.18 -6.17
10 H2O8s4 H2O -1 8 72.6 -8.10 -6.09
11 H2O20 H2O -1 20 198.6 -28.38 -22.12
12 H2O20fc H2O -1 20 208.0 -24.15 -16.98
13 H2O20fs H2O -1 20 208.0 -26.77 -19.43
14 H2O20es H2O -1 20 209.7 -27.13 -19.86
15 H3OpH2O H3Op H2O -1 1 1 33.5 -0.93 -0.82
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 -1.62 -1.36
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 -2.58 -2.14
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -7.05 -5.53
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -6.40 -5.27
20 OHmH2O OHm H2O -1 1 1 26.6 -1.02 -0.95
21 OHmH2O2 OHm H2O -1 1 2 48.4 -1.72 -1.52
22 OHmH2O3 OHm H2O -1 1 3 67.6 -2.86 -2.44
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -3.52 -2.78
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -3.43 -2.63
25 OHmH2O5 OHm H2O -1 1 5 100.7 -3.91 -2.76
26 OHmH2O6 OHm H2O -1 1 6 115.7 -5.85 -4.28
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 2.97 3.11
MD -7.02 -5.30
MAD 7.24 5.53
RMSD 11.05 8.23