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WATER27 results

Density functional: B98

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 -0.14 0.49 0.28
2 H2O3 H2O -1 3 15.8 -0.86 1.22 0.51
3 H2O4 H2O -1 4 27.4 -0.65 2.22 1.58
4 H2O5 H2O -1 5 35.9 -0.49 2.92 2.30
5 H2O6 H2O -1 6 46.0 -3.21 3.88 1.88
6 H2O6c H2O -1 6 45.8 -2.76 3.70 2.12
7 H2O6b H2O -1 6 45.3 -1.51 3.67 2.58
8 H2O6c2 H2O -1 6 44.3 -0.49 3.53 2.78
9 H2O8d2d H2O -1 8 72.6 -4.20 5.40 3.63
10 H2O8s4 H2O -1 8 72.6 -4.14 5.46 3.68
11 H2O20 H2O -1 20 198.6 -7.37 14.96 12.48
12 H2O20fc H2O -1 20 208.0 -17.63 13.36 7.90
13 H2O20fs H2O -1 20 208.0 -15.97 13.43 8.72
14 H2O20es H2O -1 20 209.7 -14.51 13.74 9.65
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.60 2.24 2.22
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 1.45 2.75 2.67
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.00 3.03 2.86
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -1.41 5.41 4.29
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 0.37 5.30 4.60
20 OHmH2O OHm H2O -1 1 1 26.6 1.08 1.57 1.54
21 OHmH2O2 OHm H2O -1 1 2 48.4 0.81 1.90 1.80
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.40 2.48 2.23
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -1.64 3.24 1.75
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -1.77 3.73 2.09
25 OHmH2O5 OHm H2O -1 1 5 100.7 -3.65 4.49 1.72
26 OHmH2O6 OHm H2O -1 1 6 115.7 -4.19 5.11 2.57
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -5.50 -2.86 -4.64
MD -3.16 4.68 3.18
MAD 3.66 4.89 3.52
RMSD 5.97 6.30 4.53