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NBPRC results

Density functional: TPSS0

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.

-1.24 -3.21 0.73 0.41 5.37 -2.94
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -0.71 -1.59 -2.15
2 K_H BH3PH3 H2 1 -1 -1 40.4 1.47 2.03 2.39
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 3.93 4.20 4.47
4 K_F BF3PMe3 H2 1 -1 -1 18.5 -0.03 -2.17 -3.23
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 4.25 2.80 1.28
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 3.98 -1.67 -3.73
-2.12 -3.26
-3.93 -4.27
-1.85 -2.66
-1.64 -0.52
-0.03 -2.17
-3.92 -2.24
MD 1.00 -0.82 -1.34
MAD 2.36 2.33 2.70
RMSD 2.92 2.60 2.92