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YBDE18 results

Density functional: HCTH

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 -8.04 -4.37 6.22
2 f2s-ch2 f2s ch2 -1 1 1 91.14 -1.61 -0.37 7.33
3 h2s-cbh22 h2s cbh22 -1 1 1 20.96 -8.08 -4.72 4.89
4 h2s-ch2 h2s ch2 -1 1 1 36.40 -0.17 0.78 8.33
5 me2s-cbh22 me2s cbh22 -1 1 1 38.99 -12.80 -6.84 3.54
6 me2s-ch2 me2s ch2 -1 1 1 51.74 -3.25 -0.91 7.10
7 nf3-cbh22 nf3 cbh22 -1 1 1 12.31 -3.23 0.99 4.48
8 nf3-ch2 nf3 ch2 -1 1 1 53.73 1.06 3.10 5.78
9 nh3-cbh22 nh3 cbh22 -1 1 1 32.58 -9.95 -6.81 -2.54
10 nh3-ch2 nh3 ch2 -1 1 1 28.87 -5.19 -4.07 -0.69
11 nme3-cbh22 nme3 cbh22 -1 1 1 42.11 -22.68 -14.68 -7.60
12 nme3-ch2 nme3 ch2 -1 1 1 42.81 -13.85 -9.61 -4.26
13 pf3-cbh22 pf3 cbh22 -1 1 1 52.28 -13.96 -9.77 2.03
14 pf3-ch2 pf3 ch2 -1 1 1 76.37 -7.58 -5.89 2.60
15 ph3-cbh22 ph3 cbh22 -1 1 1 44.80 -10.88 -7.43 3.94
16 ph3-ch2 ph3 ch2 -1 1 1 60.11 -4.34 -3.14 5.25
17 pme3-cbh22 pme3 cbh22 -1 1 1 66.59 -15.35 -9.11 3.19
18 pme3-ch2 pme3 ch2 -1 1 1 78.00 -7.07 -4.97 4.58
MD -8.17 -4.88 3.01
MAD 8.28 5.42 4.69
RMSD 10.07 6.56 5.11