back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to NBPRC main page   back to mPW1LYP main page

NBPRC 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.

2.75 -0.95 2.96 -0.19 9.70 -3.16
# Systems Stoichiometry Ref. without D3(0)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 2.75 1.59
2 K_H BH3PH3 H2 1 -1 -1 40.4 -1.61 -0.85
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 0.82 1.17
4 K_F BF3PMe3 H2 1 -1 -1 18.5 8.49 5.78
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 7.93 6.37
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 15.82 9.13
1.73
-1.99
0.55
-3.37
3.49
-4.79
MD 3.78 1.57
MAD 4.76 3.40
RMSD 6.57 4.24