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WATER27 results

Density functional: mPWPW91

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 -0.48 0.27 0.11
2 H2O3 H2O -1 3 15.8 -1.39 1.00 0.54
3 H2O4 H2O -1 4 27.4 -0.99 2.54 2.11
4 H2O5 H2O -1 5 35.9 -0.91 3.47 2.95
5 H2O6 H2O -1 6 46.0 -5.05 3.72 2.02
6 H2O6c H2O -1 6 45.8 -4.21 3.82 2.58
7 H2O6b H2O -1 6 45.3 -2.40 4.15 3.25
8 H2O6c2 H2O -1 6 44.3 -1.05 4.06 3.44
9 H2O8d2d H2O -1 8 72.6 -6.11 6.42 4.69
10 H2O8s4 H2O -1 8 72.6 -6.15 6.39 4.64
11 H2O20 H2O -1 20 198.6 -10.73 20.15 16.14
12 H2O20fc H2O -1 20 208.0 -25.87 15.34 9.12
13 H2O20fs H2O -1 20 208.0 -23.58 16.01 10.10
14 H2O20es H2O -1 20 209.7 -20.93 17.46 11.97
15 H3OpH2O H3Op H2O -1 1 1 33.5 2.51 3.28 3.38
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 2.04 3.67 3.74
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.13 3.75 3.69
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -2.45 6.56 5.36
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -0.02 6.45 5.78
20 OHmH2O OHm H2O -1 1 1 26.6 1.70 2.25 2.34
21 OHmH2O2 OHm H2O -1 1 2 48.4 1.02 2.31 2.39
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.30 2.94 2.82
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -3.21 2.56 1.52
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -2.87 3.59 2.56
25 OHmH2O5 OHm H2O -1 1 5 100.7 -5.46 4.09 2.07
26 OHmH2O6 OHm H2O -1 1 6 115.7 -6.31 5.11 3.10
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -12.73 -9.81 -11.46
MD -4.97 5.24 3.74
MAD 5.62 5.97 4.59
RMSD 8.99 7.86 5.94