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WATER27 results

Density functional: XLYP

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 0.51 0.27
2 H2O3 H2O -1 3 15.8 -1.77 1.43 0.74
3 H2O4 H2O -1 4 27.4 -1.97 2.67 1.98
4 H2O5 H2O -1 5 35.9 -2.25 3.38 2.62
5 H2O6 H2O -1 6 46.0 -6.32 5.02 2.49
6 H2O6c H2O -1 6 45.8 -5.66 4.78 2.79
7 H2O6b H2O -1 6 45.3 -3.92 4.54 3.16
8 H2O6c2 H2O -1 6 44.3 -2.67 3.93 3.03
9 H2O8d2d H2O -1 8 72.6 -8.42 7.45 4.86
10 H2O8s4 H2O -1 8 72.6 -8.49 7.39 4.79
11 H2O20 H2O -1 20 198.6 -17.70 20.16 15.03
12 H2O20fc H2O -1 20 208.0 -31.37 20.21 11.12
13 H2O20fs H2O -1 20 208.0 -29.31 19.92 11.53
14 H2O20es H2O -1 20 209.7 -27.18 20.23 12.70
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.08 2.13 2.24
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 0.35 2.55 2.56
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 -0.66 2.79 2.62
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -4.81 6.52 4.88
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -2.80 5.36 4.47
20 OHmH2O OHm H2O -1 1 1 26.6 -0.32 0.43 0.57
21 OHmH2O2 OHm H2O -1 1 2 48.4 -1.53 0.21 0.32
22 OHmH2O3 OHm H2O -1 1 3 67.6 -2.76 0.63 0.48
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -6.55 1.06 -0.56
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -6.67 2.01 0.20
25 OHmH2O5 OHm H2O -1 1 5 100.7 -9.78 2.87 -0.26
26 OHmH2O6 OHm H2O -1 1 6 115.7 -11.08 3.80 0.65
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -7.73 -3.87 -6.37
MD -7.44 5.48 3.29
MAD 7.54 5.77 3.83
RMSD 11.47 8.54 5.58