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NBPRC results

Density functional: B98

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.

0.35 -1.40 2.72 2.22 7.34 -1.72
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 0.86 -0.28 -0.60
2 K_H BH3PH3 H2 1 -1 -1 40.4 -0.01 0.74 0.78
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 2.20 2.54 2.62
4 K_F BF3PMe3 H2 1 -1 -1 18.5 4.10 1.45 0.56
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 6.05 4.54 1.69
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 9.69 3.17 1.38
-0.65 -2.66
-2.41 -2.12
0.41 -1.79
-0.87 2.16
1.30 -2.99
-3.29 1.17
MD 2.70 0.55 0.02
MAD 3.22 1.80 1.71
RMSD 4.32 2.23 1.89