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YBDE18 results

Density functional: B97-1

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 -7.80 -5.63 -3.97
2 f2s-ch2 f2s ch2 -1 1 1 91.14 0.31 1.05 2.08
3 h2s-cbh22 h2s cbh22 -1 1 1 20.96 -5.65 -3.66 -2.09
4 h2s-ch2 h2s ch2 -1 1 1 36.40 3.11 3.68 4.76
5 me2s-cbh22 me2s cbh22 -1 1 1 38.99 -9.06 -5.53 -3.84
6 me2s-ch2 me2s ch2 -1 1 1 51.74 0.56 1.95 3.11
7 nf3-cbh22 nf3 cbh22 -1 1 1 12.31 -3.62 -1.12 -1.32
8 nf3-ch2 nf3 ch2 -1 1 1 53.73 2.80 4.01 3.90
9 nh3-cbh22 nh3 cbh22 -1 1 1 32.58 -5.37 -3.51 -3.31
10 nh3-ch2 nh3 ch2 -1 1 1 28.87 2.58 3.24 3.52
11 nme3-cbh22 nme3 cbh22 -1 1 1 42.11 -12.53 -7.79 -7.31
12 nme3-ch2 nme3 ch2 -1 1 1 42.81 -2.72 -0.21 -0.01
13 pf3-cbh22 pf3 cbh22 -1 1 1 52.28 -10.35 -7.87 -5.92
14 pf3-ch2 pf3 ch2 -1 1 1 76.37 -1.66 -0.66 0.42
15 ph3-cbh22 ph3 cbh22 -1 1 1 44.80 -7.74 -5.70 -3.64
16 ph3-ch2 ph3 ch2 -1 1 1 60.11 1.05 1.76 2.96
17 pme3-cbh22 pme3 cbh22 -1 1 1 66.59 -10.99 -7.29 -4.83
18 pme3-ch2 pme3 ch2 -1 1 1 78.00 -1.19 0.06 1.82
MD -3.79 -1.85 -0.76
MAD 4.95 3.60 3.27
RMSD 6.23 4.39 3.72