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NBPRC results

Density functional: M05

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.

2.81 1.93 4.03 1.95 7.07 -0.81
# Systems Stoichiometry Ref. without D3(0)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 4.87 4.47
2 K_H BH3PH3 H2 1 -1 -1 40.4 -1.38 -1.13
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 -1.13 -1.01
4 K_F BF3PMe3 H2 1 -1 -1 18.5 5.34 4.33
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 8.70 7.97
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 15.09 12.33
2.39
1.57
2.65
0.96
4.34
-1.38
MD 4.04 3.12
MAD 4.59 3.71
RMSD 6.06 4.94