back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to YBDE18 main page   back to ωB97X-V main page

YBDE18 results

Density functional: ωB97X-V

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. ωB97X-V
1 f2s-cbh22 f2s cbh22 -1 1 1 57.17 -2.52
2 f2s-ch2 f2s ch2 -1 1 1 91.14 0.61
3 h2s-cbh22 h2s cbh22 -1 1 1 20.96 -1.50
4 h2s-ch2 h2s ch2 -1 1 1 36.40 2.43
5 me2s-cbh22 me2s cbh22 -1 1 1 38.99 -2.79
6 me2s-ch2 me2s ch2 -1 1 1 51.74 1.22
7 nf3-cbh22 nf3 cbh22 -1 1 1 12.31 -3.27
8 nf3-ch2 nf3 ch2 -1 1 1 53.73 -2.06
9 nh3-cbh22 nh3 cbh22 -1 1 1 32.58 -1.14
10 nh3-ch2 nh3 ch2 -1 1 1 28.87 2.94
11 nme3-cbh22 nme3 cbh22 -1 1 1 42.11 -3.99
12 nme3-ch2 nme3 ch2 -1 1 1 42.81 0.64
13 pf3-cbh22 pf3 cbh22 -1 1 1 52.28 -2.84
14 pf3-ch2 pf3 ch2 -1 1 1 76.37 0.96
15 ph3-cbh22 ph3 cbh22 -1 1 1 44.80 -1.70
16 ph3-ch2 ph3 ch2 -1 1 1 60.11 2.02
17 pme3-cbh22 pme3 cbh22 -1 1 1 66.59 -2.23
18 pme3-ch2 pme3 ch2 -1 1 1 78.00 1.61
MD -0.65
MAD 2.03
RMSD 2.22