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YBDE18 results

Density functional: MPW1KCIS

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 -6.84 -3.76 0.45
2 f2s-ch2 f2s ch2 -1 1 1 91.14 2.26 3.30 5.80
3 h2s-cbh22 h2s cbh22 -1 1 1 20.96 -5.87 -3.08 0.90
4 h2s-ch2 h2s ch2 -1 1 1 36.40 3.72 4.51 7.04
5 me2s-cbh22 me2s cbh22 -1 1 1 38.99 -9.18 -4.15 0.25
6 me2s-ch2 me2s ch2 -1 1 1 51.74 1.40 3.37 6.20
7 nf3-cbh22 nf3 cbh22 -1 1 1 12.31 -3.15 0.40 1.09
8 nf3-ch2 nf3 ch2 -1 1 1 53.73 4.31 6.02 6.44
9 nh3-cbh22 nh3 cbh22 -1 1 1 32.58 -6.72 -4.10 -2.87
10 nh3-ch2 nh3 ch2 -1 1 1 28.87 0.12 1.05 1.98
11 nme3-cbh22 nme3 cbh22 -1 1 1 42.11 -15.29 -8.54 -6.07
12 nme3-ch2 nme3 ch2 -1 1 1 42.81 -5.95 -2.42 -0.91
13 pf3-cbh22 pf3 cbh22 -1 1 1 52.28 -11.13 -7.61 -2.76
14 pf3-ch2 pf3 ch2 -1 1 1 76.37 -1.85 -0.43 2.27
15 ph3-cbh22 ph3 cbh22 -1 1 1 44.80 -8.84 -5.95 -1.08
16 ph3-ch2 ph3 ch2 -1 1 1 60.11 0.11 1.11 3.92
17 pme3-cbh22 pme3 cbh22 -1 1 1 66.59 -11.37 -6.03 -0.47
18 pme3-ch2 pme3 ch2 -1 1 1 78.00 -1.31 0.49 4.18
MD -4.20 -1.43 1.46
MAD 5.52 3.68 3.04
RMSD 6.94 4.40 3.82