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NBPRC results

Density functional: B3PW91

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.

-1.57 -0.62 2.06 3.42 7.50 -0.17
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 0.16 -1.15 -1.74
2 K_H BH3PH3 H2 1 -1 -1 40.4 0.48 1.31 1.67
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 2.09 2.49 2.79
4 K_F BF3PMe3 H2 1 -1 -1 18.5 2.94 -0.22 -1.31
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 5.66 3.62 1.63
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 8.88 0.68 -1.45
-2.83 -4.26
-1.68 -2.03
-1.49 -2.57
0.34 2.22
-0.27 -2.97
-1.48 0.82
MD 2.57 -0.06 -0.60
MAD 2.96 1.46 2.12
RMSD 4.07 1.79 2.30