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YBDE18 results

Density functional: BPBE

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 -9.24 -5.55 -3.75
2 f2s-ch2 f2s ch2 -1 1 1 91.14 0.34 1.61 3.05
3 h2s-cbh22 h2s cbh22 -1 1 1 20.96 -7.62 -4.25 -2.49
4 h2s-ch2 h2s ch2 -1 1 1 36.40 2.59 3.56 5.10
5 me2s-cbh22 me2s cbh22 -1 1 1 38.99 -11.90 -5.63 -3.55
6 me2s-ch2 me2s ch2 -1 1 1 51.74 -0.79 1.84 3.48
7 nf3-cbh22 nf3 cbh22 -1 1 1 12.31 -1.86 2.41 2.45
8 nf3-ch2 nf3 ch2 -1 1 1 53.73 5.38 7.46 7.58
9 nh3-cbh22 nh3 cbh22 -1 1 1 32.58 -8.62 -5.38 -4.65
10 nh3-ch2 nh3 ch2 -1 1 1 28.87 -1.17 -0.04 0.81
11 nme3-cbh22 nme3 cbh22 -1 1 1 42.11 -17.30 -9.00 -7.44
12 nme3-ch2 nme3 ch2 -1 1 1 42.81 -7.54 -3.14 -2.13
13 pf3-cbh22 pf3 cbh22 -1 1 1 52.28 -15.61 -11.33 -9.33
14 pf3-ch2 pf3 ch2 -1 1 1 76.37 -5.89 -4.13 -2.76
15 ph3-cbh22 ph3 cbh22 -1 1 1 44.80 -11.55 -8.01 -5.80
16 ph3-ch2 ph3 ch2 -1 1 1 60.11 -1.96 -0.69 0.89
17 pme3-cbh22 pme3 cbh22 -1 1 1 66.59 -15.59 -8.49 -5.80
18 pme3-ch2 pme3 ch2 -1 1 1 78.00 -4.86 -2.07 0.06
MD -6.29 -2.82 -1.35
MAD 7.21 4.70 3.95
RMSD 8.94 5.61 4.65