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NBPRC results

Density functional: mPW1PW91

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.

-2.78 -1.44 0.63 2.29 5.23 -0.87
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -1.14 -2.12 -2.54
2 K_H BH3PH3 H2 1 -1 -1 40.4 1.86 2.49 2.72
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 3.83 4.13 4.32
4 K_F BF3PMe3 H2 1 -1 -1 18.5 0.66 -1.71 -2.55
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 5.59 4.03 2.29
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 4.51 -1.68 -3.37
-3.74 -4.93
-2.28 -2.47
-2.09 -3.11
-0.12 1.50
-0.67 -3.38
-2.09 0.23
MD 1.53 -0.49 -0.94
MAD 2.57 2.26 2.78
RMSD 3.10 2.55 3.02