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YBDE18 results

Density functional: revPBE

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 -10.88 -6.94 -5.03
2 f2s-ch2 f2s ch2 -1 1 1 91.14 -1.89 -0.39 1.33
3 h2s-cbh22 h2s cbh22 -1 1 1 20.96 -9.02 -5.33 -3.51
4 h2s-ch2 h2s ch2 -1 1 1 36.40 0.73 1.98 3.75
5 me2s-cbh22 me2s cbh22 -1 1 1 38.99 -13.82 -7.23 -5.10
6 me2s-ch2 me2s ch2 -1 1 1 51.74 -2.80 0.05 2.01
7 nf3-cbh22 nf3 cbh22 -1 1 1 12.31 -3.66 1.03 1.35
8 nf3-ch2 nf3 ch2 -1 1 1 53.73 2.76 5.13 5.60
9 nh3-cbh22 nh3 cbh22 -1 1 1 32.58 -10.39 -6.70 -5.58
10 nh3-ch2 nh3 ch2 -1 1 1 28.87 -2.85 -1.31 -0.11
11 nme3-cbh22 nme3 cbh22 -1 1 1 42.11 -20.46 -11.03 -9.45
12 nme3-ch2 nme3 ch2 -1 1 1 42.81 -10.12 -4.85 -3.52
13 pf3-cbh22 pf3 cbh22 -1 1 1 52.28 -17.54 -13.09 -10.95
14 pf3-ch2 pf3 ch2 -1 1 1 76.37 -8.49 -6.64 -4.86
15 ph3-cbh22 ph3 cbh22 -1 1 1 44.80 -12.99 -9.07 -6.94
16 ph3-ch2 ph3 ch2 -1 1 1 60.11 -3.87 -2.36 -0.53
17 pme3-cbh22 pme3 cbh22 -1 1 1 66.59 -17.72 -10.75 -7.89
18 pme3-ch2 pme3 ch2 -1 1 1 78.00 -7.16 -4.59 -1.92
MD -8.34 -4.56 -2.85
MAD 8.73 5.47 4.41
RMSD 10.51 6.63 5.31