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YBDE18 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 f2s-cbh22 f2s cbh22 -1 1 1 57.17 -6.54 -6.29
2 f2s-ch2 f2s ch2 -1 1 1 91.14 -3.30 -3.18
3 h2s-cbh22 h2s cbh22 -1 1 1 20.96 -5.73 -5.53
4 h2s-ch2 h2s ch2 -1 1 1 36.40 0.19 0.25
5 me2s-cbh22 me2s cbh22 -1 1 1 38.99 -8.35 -7.76
6 me2s-ch2 me2s ch2 -1 1 1 51.74 -2.58 -2.31
7 nf3-cbh22 nf3 cbh22 -1 1 1 12.31 -4.89 -4.60
8 nf3-ch2 nf3 ch2 -1 1 1 53.73 -1.92 -1.75
9 nh3-cbh22 nh3 cbh22 -1 1 1 32.58 -6.17 -5.96
10 nh3-ch2 nh3 ch2 -1 1 1 28.87 -0.41 -0.37
11 nme3-cbh22 nme3 cbh22 -1 1 1 42.11 -9.79 -8.99
12 nme3-ch2 nme3 ch2 -1 1 1 42.81 -3.20 -2.88
13 pf3-cbh22 pf3 cbh22 -1 1 1 52.28 -8.11 -7.83
14 pf3-ch2 pf3 ch2 -1 1 1 76.37 -4.02 -3.84
15 ph3-cbh22 ph3 cbh22 -1 1 1 44.80 -7.09 -6.87
16 ph3-ch2 ph3 ch2 -1 1 1 60.11 -1.87 -1.77
17 pme3-cbh22 pme3 cbh22 -1 1 1 66.59 -8.90 -8.10
18 pme3-ch2 pme3 ch2 -1 1 1 78.00 -3.96 -3.51
MD -4.81 -4.52
MAD 4.83 4.54
RMSD 5.60 5.27