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WATER27 results

Density functional: τHCTH

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 -0.52 0.43 0.17
2 H2O3 H2O -1 3 15.8 -2.22 0.86 0.12
3 H2O4 H2O -1 4 27.4 -1.63 2.84 2.04
4 H2O5 H2O -1 5 35.9 -1.37 4.07 3.17
5 H2O6 H2O -1 6 46.0 -7.21 3.69 0.99
6 H2O6c H2O -1 6 45.8 -6.06 3.97 1.80
7 H2O6b H2O -1 6 45.3 -3.43 4.71 3.17
8 H2O6c2 H2O -1 6 44.3 -1.54 4.83 3.78
9 H2O8d2d H2O -1 8 72.6 -8.54 6.73 3.84
10 H2O8s4 H2O -1 8 72.6 -8.46 6.83 3.92
11 H2O20 H2O -1 20 198.6 -13.05 23.49 17.55
12 H2O20fc H2O -1 20 208.0 -33.76 15.86 5.86
13 H2O20fs H2O -1 20 208.0 -29.58 17.80 8.54
14 H2O20es H2O -1 20 209.7 -26.64 18.99 10.59
15 H3OpH2O H3Op H2O -1 1 1 33.5 2.39 3.40 3.47
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 2.04 4.18 4.11
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.20 4.54 4.26
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -3.34 7.59 5.71
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -0.33 7.54 6.47
20 OHmH2O OHm H2O -1 1 1 26.6 1.71 2.43 2.55
21 OHmH2O2 OHm H2O -1 1 2 48.4 1.16 2.84 2.89
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.51 3.77 3.54
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -3.66 3.63 1.92
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -4.08 4.25 2.31
25 OHmH2O5 OHm H2O -1 1 5 100.7 -7.84 4.30 1.01
26 OHmH2O6 OHm H2O -1 1 6 115.7 -8.51 5.80 2.41
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -13.09 -9.44 -11.86
MD -6.51 5.92 3.49
MAD 7.18 6.62 4.37
RMSD 11.41 8.69 5.79