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NBPRC results

Density functional: MPWKCIS1K

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.

-2.43 -0.38 0.81 1.78 4.59 -1.04
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -0.37 -1.44 -1.82
2 K_H BH3PH3 H2 1 -1 -1 40.4 2.94 3.63 3.74
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 5.71 6.03 6.14
4 K_F BF3PMe3 H2 1 -1 -1 18.5 1.25 -1.28 -2.26
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 9.20 7.66 4.89
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 5.43 -0.98 -3.03
-3.40 -5.27
-1.35 -1.24
-1.73 -3.75
-1.13 1.53
-1.48 -6.27
-2.59 1.67
MD 2.29 0.16 -0.47
MAD 2.99 2.73 3.47
RMSD 3.97 3.41 3.88