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NBPRC results

Density functional: HSE03

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.

-3.83 -2.22 -0.68 0.56 3.54 -1.77
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -1.99 -2.64 -2.77
2 K_H BH3PH3 H2 1 -1 -1 40.4 2.63 3.05 3.05
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 4.61 4.80 4.82
4 K_F BF3PMe3 H2 1 -1 -1 18.5 -0.18 -1.75 -2.16
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 5.92 4.89 3.24
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 2.18 -1.94 -2.88
-4.46 -5.52
-2.81 -2.73
-2.51 -3.69
-1.13 0.46
-0.44 -4.06
-2.70 0.11
MD 0.73 -0.64 -1.01
MAD 2.51 2.76 2.96
RMSD 3.00 3.07 3.32