back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to WATER27 main page   back to PKZB main page

WATER27 results

Density functional: PKZB

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)
1 H2O2 H2O -1 2 5.01 -2.69 -0.57
2 H2O3 H2O -1 3 15.8 -8.05 -0.14
3 H2O4 H2O -1 4 27.4 -13.62 -0.11
4 H2O5 H2O -1 5 35.9 -17.84 -0.60
5 H2O6 H2O -1 6 46.0 -23.68 -0.91
6 H2O6c H2O -1 6 45.8 -23.50 -0.27
7 H2O6b H2O -1 6 45.3 -23.10 -0.80
8 H2O6c2 H2O -1 6 44.3 -21.78 -1.04
9 H2O8d2d H2O -1 8 72.6 -37.55 -0.89
10 H2O8s4 H2O -1 8 72.6 -37.50 -0.86
11 H2O20 H2O -1 20 198.6 -103.12 -6.14
12 H2O20fc H2O -1 20 208.0 -110.97 -4.95
13 H2O20fs H2O -1 20 208.0 -111.39 -6.24
14 H2O20es H2O -1 20 209.7 -111.22 -5.46
15 H3OpH2O H3Op H2O -1 1 1 33.5 -3.20 0.06
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 -7.85 -0.02
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 -11.96 0.40
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -28.37 -0.22
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -24.29 -1.19
20 OHmH2O OHm H2O -1 1 1 26.6 -3.89 -0.11
21 OHmH2O2 OHm H2O -1 1 2 48.4 -8.66 0.01
22 OHmH2O3 OHm H2O -1 1 3 67.6 -12.76 0.39
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -17.36 0.91
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -19.93 0.16
25 OHmH2O5 OHm H2O -1 1 5 100.7 -25.41 0.72
26 OHmH2O6 OHm H2O -1 1 6 115.7 -31.47 0.48
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -1.94 -8.21
MD -31.23 -1.32
MAD 31.23 1.55
RMSD 46.12 2.77