back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to NBPRC main page   back to X3LYP main page

NBPRC results

Density functional: X3LYP

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.

2.21 -0.79 3.09 0.48 9.87 -2.60
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 2.46 1.34 0.96
2 K_H BH3PH3 H2 1 -1 -1 40.4 -1.60 -0.87 -0.73
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 0.47 0.83 0.96
4 K_F BF3PMe3 H2 1 -1 -1 18.5 8.14 5.59 4.61
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 7.44 6.04 3.46
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 15.60 9.11 7.04
1.25 -0.40
-1.71 -1.79
0.72 -1.22
-1.99 -0.09
4.63 -0.29
-3.53 -0.65
MD 3.73 1.78 0.99
MAD 4.56 3.13 1.85
RMSD 6.41 4.05 2.74