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NBPRC results

Density functional: XLYP

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.

4.10 0.16 5.42 2.91 14.98 -1.00
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 5.13 3.26 2.20
2 K_H BH3PH3 H2 1 -1 -1 40.4 -4.68 -3.43 -3.09
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 -4.44 -3.83 -3.58
4 K_F BF3PMe3 H2 1 -1 -1 18.5 13.94 9.85 7.06
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 8.85 6.68 0.64
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 26.13 16.16 10.67
2.60 -1.75
-1.56 -1.14
2.11 -2.54
-1.22 2.80
7.38 -2.71
-3.16 4.18
MD 5.96 2.90 1.06
MAD 7.65 5.10 3.53
RMSD 10.42 6.58 4.42