back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to YBDE18 main page   back to revTPSSh main page

YBDE18 results

Density functional: revTPSSh

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 -4.71 -2.80 -1.53
2 f2s-ch2 f2s ch2 -1 1 1 91.14 -6.10 -5.42 -4.61
3 h2s-cbh22 h2s cbh22 -1 1 1 20.96 -2.74 -1.03 0.22
4 h2s-ch2 h2s ch2 -1 1 1 36.40 -2.86 -2.37 -1.48
5 me2s-cbh22 me2s cbh22 -1 1 1 38.99 -6.65 -3.36 -1.92
6 me2s-ch2 me2s ch2 -1 1 1 51.74 -6.69 -5.35 -4.36
7 nf3-cbh22 nf3 cbh22 -1 1 1 12.31 -1.16 1.03 1.10
8 nf3-ch2 nf3 ch2 -1 1 1 53.73 -4.94 -3.85 -3.84
9 nh3-cbh22 nh3 cbh22 -1 1 1 32.58 -3.16 -1.53 -1.12
10 nh3-ch2 nh3 ch2 -1 1 1 28.87 -3.97 -3.43 -3.02
11 nme3-cbh22 nme3 cbh22 -1 1 1 42.11 -9.02 -4.60 -3.76
12 nme3-ch2 nme3 ch2 -1 1 1 42.81 -8.74 -6.51 -5.99
13 pf3-cbh22 pf3 cbh22 -1 1 1 52.28 -8.43 -6.25 -4.77
14 pf3-ch2 pf3 ch2 -1 1 1 76.37 -9.42 -8.48 -7.68
15 ph3-cbh22 ph3 cbh22 -1 1 1 44.80 -4.77 -2.99 -1.41
16 ph3-ch2 ph3 ch2 -1 1 1 60.11 -5.37 -4.73 -3.79
17 pme3-cbh22 pme3 cbh22 -1 1 1 66.59 -9.84 -6.22 -4.23
18 pme3-ch2 pme3 ch2 -1 1 1 78.00 -9.74 -8.34 -6.99
MD -6.02 -4.23 -3.29
MAD 6.02 4.35 3.44
RMSD 6.57 4.87 4.01