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NBPRC results

Density functional: LC-ωhPBE

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.

-3.61 -0.32 -2.20 0.23 1.39 -0.96
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -1.97 -2.84 -3.05
2 K_H BH3PH3 H2 1 -1 -1 40.4 2.89 3.46 3.55
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 4.83 5.09 5.20
4 K_F BF3PMe3 H2 1 -1 -1 18.5 -2.81 -4.90 -5.33
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 6.04 4.70 3.38
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 -0.47 -5.82 -6.70
-4.43 -5.32
-1.13 -1.11
-4.48 -5.24
-2.03 -0.35
-3.67 -5.58
-2.27 -0.00
MD 0.25 -1.53 -1.71
MAD 2.31 3.74 3.73
RMSD 2.90 3.98 4.30