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WATER27 results

Density functional: O3LYP

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 -0.10 0.58 0.35
2 H2O3 H2O -1 3 15.8 -0.54 1.65 0.92
3 H2O4 H2O -1 4 27.4 0.36 3.58 2.77
4 H2O5 H2O -1 5 35.9 1.04 5.06 4.07
5 H2O6 H2O -1 6 46.0 -2.68 5.35 2.86
6 H2O6c H2O -1 6 45.8 -1.90 5.42 3.41
7 H2O6b H2O -1 6 45.3 -0.01 5.99 4.43
8 H2O6c2 H2O -1 6 44.3 1.45 6.16 4.98
9 H2O8d2d H2O -1 8 72.6 -2.54 8.91 6.03
10 H2O8s4 H2O -1 8 72.6 -2.57 8.89 6.00
11 H2O20 H2O -1 20 198.6 0.02 28.53 21.78
12 H2O20fc H2O -1 20 208.0 -15.15 22.59 12.90
13 H2O20fs H2O -1 20 208.0 -12.20 24.16 14.93
14 H2O20es H2O -1 20 209.7 -9.96 25.34 16.59
15 H3OpH2O H3Op H2O -1 1 1 33.5 3.24 3.93 3.88
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 3.48 4.97 4.78
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 3.13 5.52 5.13
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 1.38 9.67 7.60
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 3.68 9.62 8.27
20 OHmH2O OHm H2O -1 1 1 26.6 2.28 2.78 2.75
21 OHmH2O2 OHm H2O -1 1 2 48.4 2.06 3.24 3.10
22 OHmH2O3 OHm H2O -1 1 3 67.6 1.71 4.13 3.68
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -1.15 4.14 2.51
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -0.98 4.90 3.19
25 OHmH2O5 OHm H2O -1 1 5 100.7 -3.41 5.31 2.38
26 OHmH2O6 OHm H2O -1 1 6 115.7 -3.72 6.72 3.63
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -12.01 -9.36 -11.02
MD -1.67 7.70 5.26
MAD 3.44 8.39 6.07
RMSD 5.23 11.18 7.88