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YBDE18 results

Density functional: X3LYP

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 -11.07 -8.99 -6.56
2 f2s-ch2 f2s ch2 -1 1 1 91.14 -3.35 -2.64 -1.25
3 h2s-cbh22 h2s cbh22 -1 1 1 20.96 -9.09 -7.15 -4.88
4 h2s-ch2 h2s ch2 -1 1 1 36.40 -1.04 -0.44 0.92
5 me2s-cbh22 me2s cbh22 -1 1 1 38.99 -12.70 -9.00 -6.29
6 me2s-ch2 me2s ch2 -1 1 1 51.74 -3.46 -1.82 -0.31
7 nf3-cbh22 nf3 cbh22 -1 1 1 12.31 -4.78 -2.29 -1.79
8 nf3-ch2 nf3 ch2 -1 1 1 53.73 1.22 2.43 2.67
9 nh3-cbh22 nh3 cbh22 -1 1 1 32.58 -8.38 -6.42 -5.69
10 nh3-ch2 nh3 ch2 -1 1 1 28.87 -1.56 -0.82 -0.30
11 nme3-cbh22 nme3 cbh22 -1 1 1 42.11 -16.39 -11.40 -9.57
12 nme3-ch2 nme3 ch2 -1 1 1 42.81 -7.07 -4.32 -3.48
13 pf3-cbh22 pf3 cbh22 -1 1 1 52.28 -14.55 -12.09 -9.36
14 pf3-ch2 pf3 ch2 -1 1 1 76.37 -6.36 -5.35 -3.91
15 ph3-cbh22 ph3 cbh22 -1 1 1 44.80 -11.04 -8.92 -6.27
16 ph3-ch2 ph3 ch2 -1 1 1 60.11 -3.14 -2.34 -0.89
17 pme3-cbh22 pme3 cbh22 -1 1 1 66.59 -14.59 -10.32 -7.06
18 pme3-ch2 pme3 ch2 -1 1 1 78.00 -5.37 -3.63 -1.69
MD -7.37 -5.31 -3.65
MAD 7.51 5.58 4.05
RMSD 8.92 6.69 5.01