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WATER27 results

Density functional: MN12L

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 -0.92 -0.86
2 H2O3 H2O -1 3 15.8 -2.00 -1.80
3 H2O4 H2O -1 4 27.4 -4.59 -4.23
4 H2O5 H2O -1 5 35.9 -6.31 -5.78
5 H2O6 H2O -1 6 46.0 -6.63 -5.75
6 H2O6c H2O -1 6 45.8 -7.01 -6.17
7 H2O6b H2O -1 6 45.3 -8.04 -7.28
8 H2O6c2 H2O -1 6 44.3 -7.55 -6.89
9 H2O8d2d H2O -1 8 72.6 -12.62 -11.10
10 H2O8s4 H2O -1 8 72.6 -12.50 -10.98
11 H2O20 H2O -1 20 198.6 -40.48 -35.36
12 H2O20fc H2O -1 20 208.0 -36.76 -31.14
13 H2O20fs H2O -1 20 208.0 -41.11 -35.24
14 H2O20es H2O -1 20 209.7 -41.29 -35.47
15 H3OpH2O H3Op H2O -1 1 1 33.5 -1.38 -1.30
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 -2.64 -2.45
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 -3.88 -3.53
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -10.35 -9.18
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -9.14 -8.26
20 OHmH2O OHm H2O -1 1 1 26.6 -3.02 -2.96
21 OHmH2O2 OHm H2O -1 1 2 48.4 -4.34 -4.19
22 OHmH2O3 OHm H2O -1 1 3 67.6 -5.97 -5.66
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -6.56 -6.01
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -6.17 -5.59
25 OHmH2O5 OHm H2O -1 1 5 100.7 -6.20 -5.35
26 OHmH2O6 OHm H2O -1 1 6 115.7 -9.26 -8.10
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 4.46 4.54
MD -10.82 -9.49
MAD 11.15 9.82
RMSD 16.65 14.41