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YBDE18 results

Density functional: O3LYP

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 -2.64 -0.10 2.52
2 f2s-ch2 f2s ch2 -1 1 1 91.14 6.76 7.65 9.04
3 h2s-cbh22 h2s cbh22 -1 1 1 20.96 -2.67 -0.37 2.13
4 h2s-ch2 h2s ch2 -1 1 1 36.40 7.67 8.32 9.78
5 me2s-cbh22 me2s cbh22 -1 1 1 38.99 -5.93 -1.62 1.21
6 me2s-ch2 me2s ch2 -1 1 1 51.74 5.41 7.12 8.76
7 nf3-cbh22 nf3 cbh22 -1 1 1 12.31 0.59 3.53 3.65
8 nf3-ch2 nf3 ch2 -1 1 1 53.73 8.24 9.68 9.66
9 nh3-cbh22 nh3 cbh22 -1 1 1 32.58 -2.58 -0.40 0.12
10 nh3-ch2 nh3 ch2 -1 1 1 28.87 4.32 5.07 5.52
11 nme3-cbh22 nme3 cbh22 -1 1 1 42.11 -11.63 -5.83 -4.57
12 nme3-ch2 nme3 ch2 -1 1 1 42.81 -1.86 1.10 1.70
13 pf3-cbh22 pf3 cbh22 -1 1 1 52.28 -6.77 -3.86 -0.78
14 pf3-ch2 pf3 ch2 -1 1 1 76.37 2.99 4.22 5.68
15 ph3-cbh22 ph3 cbh22 -1 1 1 44.80 -5.28 -2.89 0.25
16 ph3-ch2 ph3 ch2 -1 1 1 60.11 4.23 5.07 6.68
17 pme3-cbh22 pme3 cbh22 -1 1 1 66.59 -8.03 -3.38 0.43
18 pme3-ch2 pme3 ch2 -1 1 1 78.00 2.60 4.27 6.58
MD -0.25 2.09 3.80
MAD 5.01 4.14 4.39
RMSD 5.71 4.97 5.52