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NBPRC results

Density functional: τHCTHhyb

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.

-0.47 -1.56 1.77 2.63 7.08 -1.12
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 0.70 -0.29 -0.67
2 K_H BH3PH3 H2 1 -1 -1 40.4 -0.19 0.45 0.54
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 1.58 1.88 1.97
4 K_F BF3PMe3 H2 1 -1 -1 18.5 3.97 1.62 0.59
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 5.09 3.67 0.76
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 9.39 3.44 1.29
-1.38 -3.40
-2.46 -2.27
-0.59 -2.77
-0.08 2.61
1.43 -3.67
-2.57 1.95
MD 2.41 0.43 -0.26
MAD 2.96 1.65 1.87
RMSD 4.05 2.01 2.15