back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to NBPRC main page   back to B3LYP main page

NBPRC results

Density functional: B3LYP

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.

2.90 -0.24 4.07 1.33 11.02 -2.01
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 3.30 2.16 1.40
2 K_H BH3PH3 H2 1 -1 -1 40.4 -2.32 -1.59 -1.12
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 -0.34 0.00 0.36
4 K_F BF3PMe3 H2 1 -1 -1 18.5 9.21 6.45 5.01
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 7.56 5.77 3.65
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 18.01 10.85 7.97
1.79 0.23
-1.20 -1.63
0.97 -0.31
-1.45 0.14
4.22 1.16
-3.38 -1.05
MD 4.37 2.05 1.32
MAD 5.19 3.32 2.00
RMSD 7.27 4.44 3.03