back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to WATER27 main page   back to M11L main page

WATER27 results

Density functional: M11L

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)
1 H2O2 H2O -1 2 5.01 -1.13 -0.76
2 H2O3 H2O -1 3 15.8 -2.64 -1.42
3 H2O4 H2O -1 4 27.4 -4.41 -2.74
4 H2O5 H2O -1 5 35.9 -6.51 -4.51
5 H2O6 H2O -1 6 46.0 -7.18 -3.03
6 H2O6c H2O -1 6 45.8 -7.36 -3.58
7 H2O6b H2O -1 6 45.3 -7.81 -4.77
8 H2O6c2 H2O -1 6 44.3 -8.22 -5.86
9 H2O8d2d H2O -1 8 72.6 -11.23 -5.62
10 H2O8s4 H2O -1 8 72.6 -11.05 -5.43
11 H2O20 H2O -1 20 198.6 -40.57 -27.14
12 H2O20fc H2O -1 20 208.0 -32.78 -14.44
13 H2O20fs H2O -1 20 208.0 -35.35 -17.89
14 H2O20es H2O -1 20 209.7 -35.71 -18.92
15 H3OpH2O H3Op H2O -1 1 1 33.5 -1.63 -1.26
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 -3.78 -3.02
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 -4.89 -3.70
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -11.25 -7.25
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -10.22 -7.31
20 OHmH2O OHm H2O -1 1 1 26.6 -2.38 -2.09
21 OHmH2O2 OHm H2O -1 1 2 48.4 -3.92 -3.28
22 OHmH2O3 OHm H2O -1 1 3 67.6 -5.10 -3.88
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -5.79 -2.94
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -6.12 -2.91
25 OHmH2O5 OHm H2O -1 1 5 100.7 -6.73 -1.98
26 OHmH2O6 OHm H2O -1 1 6 115.7 -8.61 -3.18
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 5.43 6.96
MD -10.26 -5.63
MAD 10.66 6.14
RMSD 15.32 8.68