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NBPRC results

Density functional: MPWB1K

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.

-2.76 -1.05 0.45 -1.29 3.25 -2.69
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -2.39 -3.03 -2.91
2 K_H BH3PH3 H2 1 -1 -1 40.4 2.31 2.72 2.60
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 4.30 4.49 4.47
4 K_F BF3PMe3 H2 1 -1 -1 18.5 -2.67 -4.18 -3.97
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 2.24 1.34 0.66
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 0.04 -3.75 -3.35
-3.33 -3.70
-1.63 -1.45
-1.04 -1.44
-3.06 -1.55
-0.33 -1.31
-3.65 -1.97
MD -0.02 -1.29 -1.16
MAD 2.12 2.71 2.45
RMSD 2.42 2.99 2.72