back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to WATER27 main page   back to MPW1KCIS main page

WATER27 results

Density functional: MPW1KCIS

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 -0.54 0.23 0.05
2 H2O3 H2O -1 3 15.8 -1.97 0.56 0.01
3 H2O4 H2O -1 4 27.4 -2.17 1.35 0.96
4 H2O5 H2O -1 5 35.9 -2.40 1.90 1.49
5 H2O6 H2O -1 6 46.0 -6.69 2.06 0.37
6 H2O6c H2O -1 6 45.8 -5.98 2.00 0.79
7 H2O6b H2O -1 6 45.3 -4.24 2.25 1.43
8 H2O6c2 H2O -1 6 44.3 -2.78 2.35 1.78
9 H2O8d2d H2O -1 8 72.6 -9.04 3.03 1.67
10 H2O8s4 H2O -1 8 72.6 -8.98 3.10 1.73
11 H2O20 H2O -1 20 198.6 -18.90 10.51 7.74
12 H2O20fc H2O -1 20 208.0 -32.96 6.63 1.53
13 H2O20fs H2O -1 20 208.0 -30.67 7.48 2.54
14 H2O20es H2O -1 20 209.7 -28.68 8.12 3.77
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.67 2.44 2.57
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 1.02 2.63 2.76
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 0.04 2.60 2.64
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -4.69 3.99 3.11
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -2.00 4.30 3.83
20 OHmH2O OHm H2O -1 1 1 26.6 0.87 1.47 1.56
21 OHmH2O2 OHm H2O -1 1 2 48.4 -0.01 1.35 1.44
22 OHmH2O3 OHm H2O -1 1 3 67.6 -0.95 1.63 1.62
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -4.29 1.71 0.48
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -4.53 2.15 0.92
25 OHmH2O5 OHm H2O -1 1 5 100.7 -7.48 2.47 0.09
26 OHmH2O6 OHm H2O -1 1 6 115.7 -8.72 2.76 0.67
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -8.54 -5.45 -7.41
MD -7.17 2.80 1.49
MAD 7.44 3.20 2.04
RMSD 11.81 4.00 2.77