back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to WATER27 main page   back to DSD-PBEB95 main page

WATER27 results

Density functional: DSD-PBEB95

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(BJ)
1 H2O2 H2O -1 2 5.01 -0.33 -0.15
2 H2O3 H2O -1 3 15.8 -0.94 -0.36
3 H2O4 H2O -1 4 27.4 -1.83 -0.88
4 H2O5 H2O -1 5 35.9 -2.00 -0.79
5 H2O6 H2O -1 6 46.0 -3.57 -1.36
6 H2O6c H2O -1 6 45.8 -3.28 -1.16
7 H2O6b H2O -1 6 45.3 -3.02 -1.24
8 H2O6c2 H2O -1 6 44.3 -2.38 -0.96
9 H2O8d2d H2O -1 8 72.6 -5.78 -2.35
10 H2O8s4 H2O -1 8 72.6 -6.04 -2.61
11 H2O20 H2O -1 20 198.6 -14.35 -5.42
12 H2O20fc H2O -1 20 208.0 -19.35 -8.03
13 H2O20fs H2O -1 20 208.0 -18.49 -7.46
14 H2O20es H2O -1 20 209.7 -18.36 -7.56
15 H3OpH2O H3Op H2O -1 1 1 33.5 0.02 0.28
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 -0.33 0.19
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 -0.81 -0.01
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -3.65 -1.15
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -2.62 -0.77
20 OHmH2O OHm H2O -1 1 1 26.6 -0.45 -0.26
21 OHmH2O2 OHm H2O -1 1 2 48.4 -0.95 -0.53
22 OHmH2O3 OHm H2O -1 1 3 67.6 -1.55 -0.77
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -2.38 -0.93
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -2.85 -1.20
25 OHmH2O5 OHm H2O -1 1 5 100.7 -3.82 -1.52
26 OHmH2O6 OHm H2O -1 1 6 115.7 -5.02 -2.09
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -1.07 -0.71
MD -4.64 -1.84
MAD 4.64 1.88
RMSD 7.34 2.97