back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to WATER27 main page   back to B97-1 main page

WATER27 results

Density functional: B97-1

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 0.06 0.60 0.40
2 H2O3 H2O -1 3 15.8 -0.30 1.49 0.82
3 H2O4 H2O -1 4 27.4 0.12 2.58 1.97
4 H2O5 H2O -1 5 35.9 0.43 3.36 2.76
5 H2O6 H2O -1 6 46.0 -1.49 4.62 2.76
6 H2O6c H2O -1 6 45.8 -1.16 4.40 2.92
7 H2O6b H2O -1 6 45.3 -0.16 4.29 3.25
8 H2O6c2 H2O -1 6 44.3 0.58 4.04 3.32
9 H2O8d2d H2O -1 8 72.6 -1.79 6.47 4.80
10 H2O8s4 H2O -1 8 72.6 -1.74 6.52 4.84
11 H2O20 H2O -1 20 198.6 -1.61 17.38 15.32
12 H2O20fc H2O -1 20 208.0 -10.15 16.39 11.47
13 H2O20fs H2O -1 20 208.0 -8.81 16.34 12.18
14 H2O20es H2O -1 20 209.7 -7.60 16.54 12.95
15 H3OpH2O H3Op H2O -1 1 1 33.5 1.63 2.18 2.13
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 1.59 2.71 2.60
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.33 3.07 2.87
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 0.16 6.02 4.96
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 1.43 5.66 4.98
20 OHmH2O OHm H2O -1 1 1 26.6 1.13 1.56 1.50
21 OHmH2O2 OHm H2O -1 1 2 48.4 1.03 1.97 1.84
22 OHmH2O3 OHm H2O -1 1 3 67.6 0.83 2.62 2.35
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -0.69 3.51 2.12
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -0.67 4.05 2.52
25 OHmH2O5 OHm H2O -1 1 5 100.7 -2.03 4.97 2.41
26 OHmH2O6 OHm H2O -1 1 6 115.7 -2.22 5.79 3.42
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -4.48 -2.21 -3.76
MD -1.28 5.44 4.06
MAD 2.04 5.61 4.34
RMSD 3.30 7.42 5.78