back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to WATER27 main page   back to MN15L main page

WATER27 results

Density functional: MN15L

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 -0.85 -0.85
2 H2O3 H2O -1 3 15.8 -2.24 -2.24
3 H2O4 H2O -1 4 27.4 -5.61 -5.61
4 H2O5 H2O -1 5 35.9 -7.99 -7.99
5 H2O6 H2O -1 6 46.0 -5.52 -5.52
6 H2O6c H2O -1 6 45.8 -6.60 -6.60
7 H2O6b H2O -1 6 45.3 -9.21 -9.20
8 H2O6c2 H2O -1 6 44.3 -9.92 -9.92
9 H2O8d2d H2O -1 8 72.6 -12.24 -12.24
10 H2O8s4 H2O -1 8 72.6 -12.09 -12.09
11 H2O20 H2O -1 20 198.6 -45.98 -45.94
12 H2O20fc H2O -1 20 208.0 -31.55 -31.51
13 H2O20fs H2O -1 20 208.0 -37.16 -37.12
14 H2O20es H2O -1 20 209.7 -39.87 -39.83
15 H3OpH2O H3Op H2O -1 1 1 33.5 -2.94 -2.94
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 -5.03 -5.03
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 -6.78 -6.78
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -12.35 -12.35
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 -12.67 -12.67
20 OHmH2O OHm H2O -1 1 1 26.6 -4.08 -4.08
21 OHmH2O2 OHm H2O -1 1 2 48.4 -6.10 -6.10
22 OHmH2O3 OHm H2O -1 1 3 67.6 -8.00 -8.00
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -6.67 -6.67
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -6.95 -6.95
25 OHmH2O5 OHm H2O -1 1 5 100.7 -6.59 -6.59
26 OHmH2O6 OHm H2O -1 1 6 115.7 -9.20 -9.20
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 10.09 10.09
MD -11.26 -11.26
MAD 12.01 12.00
RMSD 16.74 16.73