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NBPRC results

Density functional: PWPB95

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.

-0.71 -0.77 1.34 -0.24 4.25 -1.26
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -0.40 -0.83 -0.75
2 K_H BH3PH3 H2 1 -1 -1 40.4 0.34 0.62 0.53
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 0.57 0.70 0.67
4 K_F BF3PMe3 H2 1 -1 -1 18.5 0.62 -0.41 -0.26
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 2.64 2.00 1.51
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 4.32 1.67 2.02
-1.11 -1.39
-1.17 -1.03
0.23 0.01
-1.44 -0.37
1.71 1.00
-1.93 -0.66
MD 0.89 0.00 0.11
MAD 1.45 1.15 0.85
RMSD 2.02 1.29 1.01