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YBDE18 results

Density functional: mPW1LYP

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)
1 f2s-cbh22 f2s cbh22 -1 1 1 57.17 -11.25 -8.65
2 f2s-ch2 f2s ch2 -1 1 1 91.14 -4.58 -3.70
3 h2s-cbh22 h2s cbh22 -1 1 1 20.96 -9.19 -6.82
4 h2s-ch2 h2s ch2 -1 1 1 36.40 -2.17 -1.50
5 me2s-cbh22 me2s cbh22 -1 1 1 38.99 -12.75 -8.53
6 me2s-ch2 me2s ch2 -1 1 1 51.74 -4.47 -2.81
7 nf3-cbh22 nf3 cbh22 -1 1 1 12.31 -5.38 -2.40
8 nf3-ch2 nf3 ch2 -1 1 1 53.73 -0.39 1.06
9 nh3-cbh22 nh3 cbh22 -1 1 1 32.58 -8.37 -6.15
10 nh3-ch2 nh3 ch2 -1 1 1 28.87 -2.24 -1.45
11 nme3-cbh22 nme3 cbh22 -1 1 1 42.11 -16.31 -10.64
12 nme3-ch2 nme3 ch2 -1 1 1 42.81 -7.67 -4.68
13 pf3-cbh22 pf3 cbh22 -1 1 1 52.28 -14.32 -11.35
14 pf3-ch2 pf3 ch2 -1 1 1 76.37 -7.14 -5.94
15 ph3-cbh22 ph3 cbh22 -1 1 1 44.80 -10.87 -8.44
16 ph3-ch2 ph3 ch2 -1 1 1 60.11 -3.93 -3.08
17 pme3-cbh22 pme3 cbh22 -1 1 1 66.59 -14.44 -10.00
18 pme3-ch2 pme3 ch2 -1 1 1 78.00 -6.13 -4.64
MD -7.87 -5.54
MAD 7.87 5.66
RMSD 9.08 6.53