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WATER27 results

Density functional: PW6B95

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 -0.29 0.04 -0.11
2 H2O3 H2O -1 3 15.8 -1.07 -0.02 -0.48
3 H2O4 H2O -1 4 27.4 -1.73 -0.17 -0.71
4 H2O5 H2O -1 5 35.9 -2.01 0.01 -0.67
5 H2O6 H2O -1 6 46.0 -4.12 -0.20 -1.71
6 H2O6c H2O -1 6 45.8 -3.86 -0.29 -1.56
7 H2O6b H2O -1 6 45.3 -3.30 -0.31 -1.34
8 H2O6c2 H2O -1 6 44.3 -2.29 0.12 -0.71
9 H2O8d2d H2O -1 8 72.6 -6.75 -1.03 -2.87
10 H2O8s4 H2O -1 8 72.6 -6.80 -1.07 -2.92
11 H2O20 H2O -1 20 198.6 -16.16 -0.80 -5.47
12 H2O20fc H2O -1 20 208.0 -23.95 -4.65 -10.78
13 H2O20fs H2O -1 20 208.0 -23.15 -4.16 -10.14
14 H2O20es H2O -1 20 209.7 -22.02 -3.44 -9.21
15 H3OpH2O H3Op H2O -1 1 1 33.5 0.67 1.00 0.93
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 0.36 1.08 0.90
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 -0.21 0.98 0.66
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -3.58 0.67 -0.72
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -2.06 0.99 0.04
20 OHmH2O OHm H2O -1 1 1 26.6 0.43 0.67 0.61
21 OHmH2O2 OHm H2O -1 1 2 48.4 0.04 0.63 0.46
22 OHmH2O3 OHm H2O -1 1 3 67.6 -0.57 0.62 0.27
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -2.04 0.53 -0.50
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -2.20 0.58 -0.49
25 OHmH2O5 OHm H2O -1 1 5 100.7 -3.45 0.75 -1.03
26 OHmH2O6 OHm H2O -1 1 6 115.7 -4.96 0.13 -1.78
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -2.42 -1.27 -2.03
MD -5.09 -0.32 -1.90
MAD 5.20 0.97 2.19
RMSD 8.76 1.52 3.71