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NBPRC results

Density functional: B1LYP

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.

3.85 -0.03 4.25 1.07 11.28 -2.35
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 3.99 2.78 2.18
2 K_H BH3PH3 H2 1 -1 -1 40.4 -2.55 -1.76 -1.51
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 -0.04 0.33 0.54
4 K_F BF3PMe3 H2 1 -1 -1 18.5 9.82 6.93 5.53
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 7.92 6.12 2.96
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 18.80 11.41 8.44
2.72 0.61
-1.12 -1.21
1.23 -1.03
-2.12 0.47
4.27 -1.30
-4.03 0.26
MD 4.67 2.23 1.33
MAD 5.50 3.73 2.17
RMSD 7.65 4.79 3.20