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NBPRC results

Density functional: B2PLYP

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.

1.62 -0.28 2.20 0.55 6.04 -1.08
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 2.11 1.48 1.28
2 K_H BH3PH3 H2 1 -1 -1 40.4 -1.28 -0.88 -0.78
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 -0.39 -0.21 -0.10
4 K_F BF3PMe3 H2 1 -1 -1 18.5 5.46 3.95 3.55
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 4.17 3.24 2.22
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 10.33 6.48 5.66
1.04 0.34
-0.85 -0.88
0.63 -0.01
-1.13 0.10
2.38 0.98
-1.98 -0.42
MD 2.45 1.18 0.99
MAD 2.96 2.02 1.36
RMSD 4.14 2.65 2.12