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YBDE18 results

Density functional: B97-D3

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. D3(0) D3(BJ)
1 f2s-cbh22 f2s cbh22 -1 1 1 57.17 -9.57 -7.66
2 f2s-ch2 f2s ch2 -1 1 1 91.14 -1.87 -0.11
3 h2s-cbh22 h2s cbh22 -1 1 1 20.96 -8.14 -6.32
4 h2s-ch2 h2s ch2 -1 1 1 36.40 0.65 2.46
5 me2s-cbh22 me2s cbh22 -1 1 1 38.99 -10.17 -7.98
6 me2s-ch2 me2s ch2 -1 1 1 51.74 -1.31 0.76
7 nf3-cbh22 nf3 cbh22 -1 1 1 12.31 -0.81 -0.47
8 nf3-ch2 nf3 ch2 -1 1 1 53.73 4.77 5.30
9 nh3-cbh22 nh3 cbh22 -1 1 1 32.58 -9.20 -7.98
10 nh3-ch2 nh3 ch2 -1 1 1 28.87 -1.70 -0.39
11 nme3-cbh22 nme3 cbh22 -1 1 1 42.11 -13.41 -11.81
12 nme3-ch2 nme3 ch2 -1 1 1 42.81 -5.04 -3.55
13 pf3-cbh22 pf3 cbh22 -1 1 1 52.28 -14.96 -12.74
14 pf3-ch2 pf3 ch2 -1 1 1 76.37 -7.33 -5.39
15 ph3-cbh22 ph3 cbh22 -1 1 1 44.80 -11.08 -8.91
16 ph3-ch2 ph3 ch2 -1 1 1 60.11 -3.06 -1.09
17 pme3-cbh22 pme3 cbh22 -1 1 1 66.59 -13.07 -10.03
18 pme3-ch2 pme3 ch2 -1 1 1 78.00 -5.38 -2.51
MD -6.15 -4.36
MAD 6.75 5.30
RMSD 8.14 6.63