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NBPRC results

Density functional: mPWLYP

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.

2.08 -0.90 3.73 1.68 12.71 -1.66
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 3.01 2.20 1.82
2 K_H BH3PH3 H2 1 -1 -1 40.4 -3.17 -2.66 -2.40
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 -3.13 -2.89 -2.68
4 K_F BF3PMe3 H2 1 -1 -1 18.5 11.31 9.34 8.64
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 8.17 6.80 5.73
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 21.04 15.77 14.41
1.26 0.47
-1.56 -1.83
1.27 0.75
-0.15 0.83
7.67 6.17
-2.51 -1.25
MD 4.57 2.88 2.55
MAD 6.05 4.51 3.92
RMSD 8.43 6.28 5.60