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WATER27 results

Density functional: TPSS1KCIS

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 -0.31 0.39 0.17
2 H2O3 H2O -1 3 15.8 -1.29 1.01 0.30
3 H2O4 H2O -1 4 27.4 -0.96 2.24 1.61
4 H2O5 H2O -1 5 35.9 -0.75 3.15 2.46
5 H2O6 H2O -1 6 46.0 -4.78 3.17 1.07
6 H2O6c H2O -1 6 45.8 -4.04 3.21 1.57
7 H2O6b H2O -1 6 45.3 -2.23 3.67 2.47
8 H2O6c2 H2O -1 6 44.3 -0.78 3.88 2.98
9 H2O8d2d H2O -1 8 72.6 -5.96 4.98 3.00
10 H2O8s4 H2O -1 8 72.6 -5.90 5.05 3.05
11 H2O20 H2O -1 20 198.6 -9.68 17.01 12.85
12 H2O20fc H2O -1 20 208.0 -24.28 11.64 4.79
13 H2O20fs H2O -1 20 208.0 -21.59 13.07 6.48
14 H2O20es H2O -1 20 209.7 -19.50 13.89 7.94
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.58 2.29 2.30
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 1.52 2.98 2.93
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.02 3.34 3.15
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -2.24 5.62 4.28
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -0.27 5.45 4.58
20 OHmH2O OHm H2O -1 1 1 26.6 0.94 1.48 1.48
21 OHmH2O2 OHm H2O -1 1 2 48.4 0.63 1.86 1.79
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.10 2.45 2.21
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -2.82 2.63 1.09
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -3.08 3.00 1.38
25 OHmH2O5 OHm H2O -1 1 5 100.7 -5.52 3.53 0.67
26 OHmH2O6 OHm H2O -1 1 6 115.7 -6.30 4.12 1.46
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -8.45 -5.63 -7.46
MD -4.63 4.43 2.61
MAD 5.06 4.84 3.17
RMSD 8.21 6.32 4.19