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NBPRC results

Density functional: DSD-PBEB95

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.

-0.43 -0.49 1.02 -0.17 2.82 -0.80
# Systems Stoichiometry Ref. without D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -0.03 -0.60
2 K_H BH3PH3 H2 1 -1 -1 40.4 0.55 0.87
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 0.73 0.91
4 K_F BF3PMe3 H2 1 -1 -1 18.5 0.15 -1.17
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 2.42 0.96
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 2.84 -0.31
-1.41
-0.83
-0.56
-0.36
-0.63
-0.15
MD 0.72 -0.27
MAD 1.04 0.73
RMSD 1.44 0.81