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NBPRC results

Density functional: PBE1KCIS

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.

-3.96 -0.96 0.21 1.97 5.31 -0.44
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -1.20 -2.26 -2.41
2 K_H BH3PH3 H2 1 -1 -1 40.4 2.64 3.33 3.29
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 3.37 3.69 3.72
4 K_F BF3PMe3 H2 1 -1 -1 18.5 2.13 -0.36 -0.87
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 9.57 8.14 5.78
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 6.60 0.47 -0.61
-4.89 -6.49
-1.91 -1.62
-1.96 -3.80
-0.93 1.89
-0.37 -4.13
-1.91 2.12
MD 2.10 0.09 -0.26
MAD 3.20 2.52 3.06
RMSD 4.17 3.32 3.53