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NBPRC results

Density functional: DSD-PBEP86

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.

-0.33 -0.92 0.58 0.41 1.91 -0.50
# Systems Stoichiometry Ref. without D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 0.32 -0.31
2 K_H BH3PH3 H2 1 -1 -1 40.4 0.71 1.07
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 1.18 1.39
4 K_F BF3PMe3 H2 1 -1 -1 18.5 0.87 -0.53
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 2.90 1.44
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 2.33 -0.83
-1.39
-1.24
-0.90
0.22
-1.14
0.08
MD 0.79 -0.18
MAD 1.08 0.88
RMSD 1.35 0.99