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NBPRC results

Density functional: M06

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.

3.03 -2.81 4.85 -0.46 4.15 -2.13
# Systems Stoichiometry Ref. without D3(0)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 2.45 2.37
2 K_H BH3PH3 H2 1 -1 -1 40.4 -0.41 -0.37
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 0.11 0.14
4 K_F BF3PMe3 H2 1 -1 -1 18.5 3.38 3.12
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 5.79 5.46
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 7.77 6.82
2.88
-2.86
4.05
-0.48
3.11
-2.18
MD 2.14 1.84
MAD 3.11 2.82
RMSD 3.81 3.41