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NBPRC results

Density functional: MPW2PLYP

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.

1.13 -0.93 1.34 -0.59 4.90 -2.01
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 1.38 0.92 0.87
2 K_H BH3PH3 H2 1 -1 -1 40.4 -0.51 -0.21 -0.18
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 0.94 1.07 1.13
4 K_F BF3PMe3 H2 1 -1 -1 18.5 4.46 3.37 3.30
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 4.41 3.75 3.31
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 8.16 5.40 5.24
0.71 0.42
-1.35 -1.33
0.22 -0.02
-1.85 -0.95
2.27 1.93
-2.70 -1.82
MD 1.89 0.97 0.99
MAD 2.56 1.99 1.71
RMSD 3.43 2.50 2.26