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NBPRC results

Density functional: HSE06

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.

-3.80 -2.06 -0.40 0.81 3.63 -1.56
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -2.06 -2.48 -2.71
2 K_H BH3PH3 H2 1 -1 -1 40.4 2.67 2.92 3.06
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 4.38 4.52 4.60
4 K_F BF3PMe3 H2 1 -1 -1 18.5 -0.13 -1.23 -1.70
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 5.94 5.12 4.21
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 2.30 -0.83 -1.83
-4.27 -4.83
-2.32 -2.59
-2.11 -2.54
0.15 0.38
0.59 -1.32
-1.49 -1.08
MD 0.81 -0.12 -0.53
MAD 2.48 2.34 2.57
RMSD 2.97 2.80 2.91