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NBPRC results

Density functional: PBE

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.

-5.48 -2.31 -0.38 2.62 5.78 0.11
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -2.70 -3.32 -3.85
2 K_H BH3PH3 H2 1 -1 -1 40.4 1.70 2.08 2.45
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 1.01 1.21 1.46
4 K_F BF3PMe3 H2 1 -1 -1 18.5 1.15 -0.38 -1.35
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 5.53 4.42 3.37
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 5.12 0.95 -0.94
-6.13 -6.97
-2.78 -3.19
-2.48 -2.96
1.36 1.79
1.75 0.23
-0.40 0.39
MD 1.01 -0.31 -0.80
MAD 2.82 2.27 2.41
RMSD 3.48 2.80 3.00