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YBDE18 results

Density functional: HSE06

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 f2s-cbh22 f2s cbh22 -1 1 1 57.17 -2.59 -1.66 -0.76
2 f2s-ch2 f2s ch2 -1 1 1 91.14 -1.01 -0.67 -0.19
3 h2s-cbh22 h2s cbh22 -1 1 1 20.96 -1.71 -0.90 -0.01
4 h2s-ch2 h2s ch2 -1 1 1 36.40 0.76 1.01 1.51
5 me2s-cbh22 me2s cbh22 -1 1 1 38.99 -4.33 -2.60 -1.35
6 me2s-ch2 me2s ch2 -1 1 1 51.74 -1.42 -0.58 -0.01
7 nf3-cbh22 nf3 cbh22 -1 1 1 12.31 -1.29 -0.23 0.09
8 nf3-ch2 nf3 ch2 -1 1 1 53.73 -1.10 -0.57 -0.47
9 nh3-cbh22 nh3 cbh22 -1 1 1 32.58 -1.81 -0.98 -0.58
10 nh3-ch2 nh3 ch2 -1 1 1 28.87 -1.38 -1.12 -0.84
11 nme3-cbh22 nme3 cbh22 -1 1 1 42.11 -8.20 -5.97 -4.80
12 nme3-ch2 nme3 ch2 -1 1 1 42.81 -6.10 -4.93 -4.42
13 pf3-cbh22 pf3 cbh22 -1 1 1 52.28 -4.90 -3.81 -2.77
14 pf3-ch2 pf3 ch2 -1 1 1 76.37 -2.77 -2.29 -1.81
15 ph3-cbh22 ph3 cbh22 -1 1 1 44.80 -3.53 -2.64 -1.59
16 ph3-ch2 ph3 ch2 -1 1 1 60.11 -1.63 -1.28 -0.76
17 pme3-cbh22 pme3 cbh22 -1 1 1 66.59 -5.70 -3.40 -2.06
18 pme3-ch2 pme3 ch2 -1 1 1 78.00 -3.08 -1.91 -1.35
MD -2.88 -1.92 -1.23
MAD 2.96 2.03 1.41
RMSD 3.60 2.56 1.95