back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to WATER27 main page   back to MPW2PLYP main page

WATER27 results

Density functional: MPW2PLYP

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 0.27 0.54 0.47
2 H2O3 H2O -1 3 15.8 0.70 1.58 1.32
3 H2O4 H2O -1 4 27.4 1.26 2.54 2.31
4 H2O5 H2O -1 5 35.9 2.07 3.70 3.41
5 H2O6 H2O -1 6 46.0 0.99 4.19 3.44
6 H2O6c H2O -1 6 45.8 1.27 4.19 3.62
7 H2O6b H2O -1 6 45.3 2.04 4.46 4.01
8 H2O6c2 H2O -1 6 44.3 2.63 4.57 4.20
9 H2O8d2d H2O -1 8 72.6 1.93 6.51 5.78
10 H2O8s4 H2O -1 8 72.6 1.82 6.41 5.67
11 H2O20 H2O -1 20 198.6 8.02 19.98 18.10
12 H2O20fc H2O -1 20 208.0 1.75 17.07 14.55
13 H2O20fs H2O -1 20 208.0 3.14 18.12 15.61
14 H2O20es H2O -1 20 209.7 3.89 18.49 16.12
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.42 1.69 1.69
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 2.06 2.65 2.62
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 2.34 3.30 3.22
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 2.84 6.21 5.64
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 3.36 5.78 5.42
20 OHmH2O OHm H2O -1 1 1 26.6 0.75 0.95 0.94
21 OHmH2O2 OHm H2O -1 1 2 48.4 1.06 1.54 1.50
22 OHmH2O3 OHm H2O -1 1 3 67.6 1.17 2.14 2.03
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 0.47 2.60 2.06
24 OHmH2O4cs OHm H2O -1 1 4 84.8 0.58 2.91 2.39
25 OHmH2O5 OHm H2O -1 1 5 100.7 -0.05 3.46 2.48
26 OHmH2O6 OHm H2O -1 1 6 115.7 0.20 4.37 3.44
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -3.23 -2.23 -2.79
MD 1.66 5.47 4.79
MAD 1.90 5.64 4.99
RMSD 2.47 7.92 6.97