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WATER27 results

Density functional: X3LYP

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 -0.02 0.63 0.46
2 H2O3 H2O -1 3 15.8 -0.26 1.82 1.30
3 H2O4 H2O -1 4 27.4 0.18 3.26 2.72
4 H2O5 H2O -1 5 35.9 0.63 4.35 3.81
5 H2O6 H2O -1 6 46.0 -1.98 5.82 3.87
6 H2O6c H2O -1 6 45.8 -1.47 5.79 4.14
7 H2O6b H2O -1 6 45.3 -0.13 5.62 4.54
8 H2O6c2 H2O -1 6 44.3 0.90 5.26 4.62
9 H2O8d2d H2O -1 8 72.6 -2.15 8.99 6.84
10 H2O8s4 H2O -1 8 72.6 -2.20 8.95 6.79
11 H2O20 H2O -1 20 198.6 -1.91 24.47 20.76
12 H2O20fc H2O -1 20 208.0 -12.05 24.67 17.29
13 H2O20fs H2O -1 20 208.0 -10.35 24.65 17.98
14 H2O20es H2O -1 20 209.7 -8.73 25.04 18.98
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.73 2.45 2.43
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 2.02 3.47 3.40
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.83 4.12 3.94
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 0.25 8.07 6.77
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 1.66 7.27 6.48
20 OHmH2O OHm H2O -1 1 1 26.6 0.77 1.26 1.28
21 OHmH2O2 OHm H2O -1 1 2 48.4 0.67 1.81 1.78
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.30 2.62 2.37
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -1.83 3.48 2.05
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -1.74 4.26 2.69
25 OHmH2O5 OHm H2O -1 1 5 100.7 -3.48 5.18 2.67
26 OHmH2O6 OHm H2O -1 1 6 115.7 -3.90 6.40 3.86
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -5.57 -2.83 -4.52
MD -1.73 7.29 5.53
MAD 2.54 7.50 5.86
RMSD 3.98 10.60 8.14