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YBDE18 results

Density functional: B3LYP

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 -12.25 -9.64 -7.77
2 f2s-ch2 f2s ch2 -1 1 1 91.14 -4.16 -3.22 -1.89
3 h2s-cbh22 h2s cbh22 -1 1 1 20.96 -10.07 -7.72 -5.87
4 h2s-ch2 h2s ch2 -1 1 1 36.40 -1.60 -0.92 0.51
5 me2s-cbh22 me2s cbh22 -1 1 1 38.99 -14.00 -9.56 -7.33
6 me2s-ch2 me2s ch2 -1 1 1 51.74 -4.32 -2.50 -0.85
7 nf3-cbh22 nf3 cbh22 -1 1 1 12.31 -5.54 -2.55 -2.06
8 nf3-ch2 nf3 ch2 -1 1 1 53.73 0.82 2.31 2.64
9 nh3-cbh22 nh3 cbh22 -1 1 1 32.58 -9.57 -7.34 -6.34
10 nh3-ch2 nh3 ch2 -1 1 1 28.87 -2.31 -1.56 -0.66
11 nme3-cbh22 nme3 cbh22 -1 1 1 42.11 -17.98 -12.03 -10.13
12 nme3-ch2 nme3 ch2 -1 1 1 42.81 -8.17 -5.11 -3.78
13 pf3-cbh22 pf3 cbh22 -1 1 1 52.28 -15.91 -12.93 -10.81
14 pf3-ch2 pf3 ch2 -1 1 1 76.37 -7.36 -6.09 -4.76
15 ph3-cbh22 ph3 cbh22 -1 1 1 44.80 -12.14 -9.70 -7.45
16 ph3-ch2 ph3 ch2 -1 1 1 60.11 -3.85 -2.96 -1.46
17 pme3-cbh22 pme3 cbh22 -1 1 1 66.59 -16.05 -11.15 -8.31
18 pme3-ch2 pme3 ch2 -1 1 1 78.00 -6.29 -4.39 -2.34
MD -8.38 -5.95 -4.37
MAD 8.47 6.20 4.72
RMSD 9.92 7.27 5.74