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WATER27 results

Density functional: TPSS

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 -0.36 0.25 0.14
2 H2O3 H2O -1 3 15.8 -1.13 0.81 0.50
3 H2O4 H2O -1 4 27.4 -0.49 2.57 2.17
4 H2O5 H2O -1 5 35.9 -0.16 3.54 3.17
5 H2O6 H2O -1 6 46.0 -4.35 3.31 1.80
6 H2O6c H2O -1 6 45.8 -3.47 3.77 2.43
7 H2O6b H2O -1 6 45.3 -1.57 4.14 3.33
8 H2O6c2 H2O -1 6 44.3 -0.14 4.14 3.74
9 H2O8d2d H2O -1 8 72.6 -4.98 6.27 4.49
10 H2O8s4 H2O -1 8 72.6 -5.03 6.23 4.43
11 H2O20 H2O -1 20 198.6 -6.59 19.99 17.21
12 H2O20fc H2O -1 20 208.0 -22.60 14.65 8.31
13 H2O20fs H2O -1 20 208.0 -19.81 15.58 10.00
14 H2O20es H2O -1 20 209.7 -17.15 16.97 12.00
15 H3OpH2O H3Op H2O -1 1 1 33.5 2.01 2.74 2.74
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 1.96 3.45 3.40
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.42 3.75 3.61
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -1.50 6.34 5.34
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 0.37 5.97 5.41
20 OHmH2O OHm H2O -1 1 1 26.6 1.37 1.84 1.89
21 OHmH2O2 OHm H2O -1 1 2 48.4 1.08 2.20 2.23
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.62 2.94 2.77
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -2.61 2.56 1.45
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -2.54 3.36 2.11
25 OHmH2O5 OHm H2O -1 1 5 100.7 -4.85 3.51 1.62
26 OHmH2O6 OHm H2O -1 1 6 115.7 -5.56 4.63 2.61
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -11.72 -9.26 -10.57
MD -3.99 5.05 3.64
MAD 4.65 5.73 4.43
RMSD 7.57 7.62 5.88