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NBPRC results

Density functional: B97-D3

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.

2.27 -1.82 2.68 1.13 5.54 -2.30
# Systems Stoichiometry Ref. D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 3.47 2.60
2 K_H BH3PH3 H2 1 -1 -1 40.4 -2.74 -2.09
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 -2.66 -2.09
4 K_F BF3PMe3 H2 1 -1 -1 18.5 7.50 5.92
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 5.81 3.59
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 13.67 10.31
0.31
-2.07
1.03
3.42
2.54
0.37
MD 2.71 1.99
MAD 4.30 3.03
RMSD 5.45 4.02