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NBPRC results

Density functional: OPBE

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.

-4.40 2.19 3.25 12.88 11.41 7.22
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 0.53 -3.64 -5.49
2 K_H BH3PH3 H2 1 -1 -1 40.4 0.24 3.06 4.47
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 0.21 1.71 2.79
4 K_F BF3PMe3 H2 1 -1 -1 18.5 1.31 -6.97 -10.51
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 5.67 1.53 -2.56
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 12.15 -6.88 -14.25
-7.41 -11.09
-1.66 -2.50
-2.48 -5.53
5.50 8.11
-2.34 -7.64
3.47 6.89
MD 4.39 -1.34 -3.11
MAD 5.12 3.89 6.82
RMSD 6.86 4.43 7.69