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NBPRC results

Density functional: PW91P86

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.

-5.77 -3.96 -1.58 0.06 4.21 -1.97
# Systems Stoichiometry Ref. without D3(0)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -3.93 -4.45
2 K_H BH3PH3 H2 1 -1 -1 40.4 2.48 2.82
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 1.94 2.09
4 K_F BF3PMe3 H2 1 -1 -1 18.5 0.34 -0.88
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 5.13 4.43
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 1.87 -1.14
-6.23
-4.43
-2.68
-1.37
1.42
-2.72
MD -0.10 -1.09
MAD 2.77 2.89
RMSD 3.27 3.30