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NBPRC results

Density functional: M052X

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.

0.99 0.57 -0.39 -1.01 0.73 -0.74
# Systems Stoichiometry Ref. without D3(0)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 2.00 1.96
2 K_H BH3PH3 H2 1 -1 -1 40.4 -1.38 -1.37
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 2.54 2.55
4 K_F BF3PMe3 H2 1 -1 -1 18.5 3.14 2.99
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 0.85 0.65
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 5.18 4.60
0.90
0.52
-0.94
-1.06
0.03
-0.84
MD 1.04 0.83
MAD 1.63 1.53
RMSD 2.11 1.97