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

WATER27 results

Density functional: BLYP

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 -0.04 0.54 0.43
2 H2O3 H2O -1 3 15.8 -0.55 1.29 0.97
3 H2O4 H2O -1 4 27.4 -0.58 2.20 1.88
4 H2O5 H2O -1 5 35.9 -0.48 3.00 2.60
5 H2O6 H2O -1 6 46.0 -2.84 4.07 2.79
6 H2O6c H2O -1 6 45.8 -2.54 3.80 2.86
7 H2O6b H2O -1 6 45.3 -1.44 3.76 3.07
8 H2O6c2 H2O -1 6 44.3 -0.33 3.73 3.26
9 H2O8d2d H2O -1 8 72.6 -4.09 5.94 4.55
10 H2O8s4 H2O -1 8 72.6 -4.09 5.94 4.54
11 H2O20 H2O -1 20 198.6 -8.64 16.46 13.11
12 H2O20fc H2O -1 20 208.0 -16.08 17.07 12.05
13 H2O20fs H2O -1 20 208.0 -15.05 16.91 12.11
14 H2O20es H2O -1 20 209.7 -13.87 17.18 12.68
15 H3OpH2O H3Op H2O -1 1 1 33.5 0.74 1.34 1.43
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 1.17 2.46 2.52
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.19 3.27 3.22
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -1.30 5.93 4.97
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 0.18 5.36 4.83
20 OHmH2O OHm H2O -1 1 1 26.6 0.36 0.77 0.86
21 OHmH2O2 OHm H2O -1 1 2 48.4 0.55 1.56 1.64
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.27 2.36 2.27
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -1.26 3.24 2.49
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -1.63 3.39 2.65
25 OHmH2O5 OHm H2O -1 1 5 100.7 -3.12 4.29 2.84
26 OHmH2O6 OHm H2O -1 1 6 115.7 -3.95 5.03 3.53
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 0.11 2.35 1.11
MD -2.86 5.31 4.12
MAD 3.20 5.31 4.12
RMSD 5.57 7.33 5.52