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NBPRC results

Density functional: TPSS

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.

-1.29 -3.62 1.40 1.43 8.19 -2.15
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -0.31 -1.24 -1.71
2 K_H BH3PH3 H2 1 -1 -1 40.4 -0.43 0.15 0.47
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 0.01 0.30 0.54
4 K_F BF3PMe3 H2 1 -1 -1 18.5 2.48 0.21 -0.64
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 3.30 1.77 0.44
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 8.74 2.71 1.09
-2.21 -3.20
-4.34 -4.69
-1.38 -1.99
-0.62 0.47
2.43 0.69
-2.90 -1.60
MD 1.48 -0.43 -0.84
MAD 2.78 1.69 1.46
RMSD 3.92 2.09 1.93