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NBPRC results

Density functional: PBE0

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.

-4.33 -2.08 -0.49 1.31 3.41 -1.13
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -2.55 -3.21 -3.50
2 K_H BH3PH3 H2 1 -1 -1 40.4 3.02 3.43 3.62
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 4.68 4.88 5.03
4 K_F BF3PMe3 H2 1 -1 -1 18.5 -1.27 -2.89 -3.41
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 5.43 4.30 3.40
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 0.90 -3.44 -4.44
-5.00 -5.65
-2.63 -2.82
-2.55 -2.95
-0.20 0.66
-0.77 -2.01
-1.90 -0.73
MD 0.57 -0.83 -1.07
MAD 2.55 2.93 3.18
RMSD 2.99 3.26 3.50