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NBPRC results

Density functional: BLYP

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.

3.77 -0.66 2.93 -1.47 7.61 -4.20
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 3.12 2.21 1.70
2 K_H BH3PH3 H2 1 -1 -1 40.4 -0.74 -0.15 0.13
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 4.22 4.49 4.72
4 K_F BF3PMe3 H2 1 -1 -1 18.5 6.57 4.38 3.37
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 7.38 5.97 4.16
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 12.68 7.01 4.99
2.90 1.61
-1.48 -1.66
0.51 -0.61
-3.84 -2.24
2.19 -0.40
-5.46 -3.12
MD 3.43 1.56 1.05
MAD 4.61 3.38 2.39
RMSD 5.68 3.97 2.88