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NBPRC results

Density functional: mPWPW91

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.

-3.57 -1.47 1.17 3.93 8.05 0.56
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -0.99 -2.20 -2.81
2 K_H BH3PH3 H2 1 -1 -1 40.4 0.30 1.08 1.41
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 -0.06 0.30 0.58
4 K_F BF3PMe3 H2 1 -1 -1 18.5 3.42 0.53 -0.68
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 5.66 3.85 1.52
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 9.53 2.15 -0.30
-4.70 -6.34
-2.55 -2.74
-1.85 -3.35
0.75 2.96
1.04 -2.28
-1.12 1.98
MD 2.21 -0.23 -0.84
MAD 3.23 1.84 2.25
RMSD 4.40 2.25 2.74