back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to SIE4x4 main page   back to M06 main page

SIE4x4 results

Density functional: M06

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 h h2+_1.0 1 -1 64.4 2.95 2.95
2 h h2+_1.25 1 -1 58.9 6.55 6.55
3 h h2+_1.5 1 -1 48.7 10.11 10.11
4 h h2+_1.75 1 -1 38.3 14.02 14.02
5 he he+ he2+_1.0 1 1 -1 56.9 13.76 13.76
6 he he+ he2+_1.25 1 1 -1 46.9 20.71 20.71
7 he he+ he2+_1.5 1 1 -1 31.3 27.35 27.35
8 he he+ he2+_1.75 1 1 -1 19.1 33.56 33.56
9 nh3 nh3+ nh32+_1.0 1 1 -1 35.9 2.80 2.94
10 nh3 nh3+ nh32+_1.25 1 1 -1 25.9 7.95 8.18
11 nh3 nh3+ nh32+_1.5 1 1 -1 13.4 12.58 12.81
12 nh3 nh3+ nh32+_1.75 1 1 -1 4.9 16.28 16.45
13 h2o h2o+ h2o2+_1.0 1 1 -1 39.7 6.46 6.51
14 h2o h2o+ h2o2+_1.25 1 1 -1 29.1 13.03 13.15
15 h2o h2o+ h2o2+_1.5 1 1 -1 16.9 17.97 18.16
16 h2o h2o+ h2o2+_1.75 1 1 -1 9.3 21.82 21.97
MD 14.24 14.32
MAD 14.24 14.32
RMSD 16.48 16.55