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YBDE18 results

Density functional: B1LYP

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 -12.65 -9.89 -7.03
2 f2s-ch2 f2s ch2 -1 1 1 91.14 -6.20 -5.23 -3.59
3 h2s-cbh22 h2s cbh22 -1 1 1 20.96 -10.39 -7.88 -5.14
4 h2s-ch2 h2s ch2 -1 1 1 36.40 -3.54 -2.82 -1.11
5 me2s-cbh22 me2s cbh22 -1 1 1 38.99 -14.32 -9.64 -6.42
6 me2s-ch2 me2s ch2 -1 1 1 51.74 -6.17 -4.31 -2.31
7 nf3-cbh22 nf3 cbh22 -1 1 1 12.31 -6.97 -3.78 -3.33
8 nf3-ch2 nf3 ch2 -1 1 1 53.73 -2.13 -0.57 -0.37
9 nh3-cbh22 nh3 cbh22 -1 1 1 32.58 -9.73 -7.36 -6.46
10 nh3-ch2 nh3 ch2 -1 1 1 28.87 -3.66 -2.85 -2.14
11 nme3-cbh22 nme3 cbh22 -1 1 1 42.11 -18.14 -11.85 -9.88
12 nme3-ch2 nme3 ch2 -1 1 1 42.81 -9.46 -6.24 -5.12
13 pf3-cbh22 pf3 cbh22 -1 1 1 52.28 -15.59 -12.43 -9.12
14 pf3-ch2 pf3 ch2 -1 1 1 76.37 -8.61 -7.28 -5.56
15 ph3-cbh22 ph3 cbh22 -1 1 1 44.80 -12.03 -9.44 -6.07
16 ph3-ch2 ph3 ch2 -1 1 1 60.11 -5.27 -4.35 -2.48
17 pme3-cbh22 pme3 cbh22 -1 1 1 66.59 -15.94 -10.90 -6.69
18 pme3-ch2 pme3 ch2 -1 1 1 78.00 -7.68 -5.84 -3.18
MD -9.36 -6.81 -4.78
MAD 9.36 6.81 4.78
RMSD 10.39 7.57 5.43