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NBPRC results

Density functional: TPSS1KCIS

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.

-0.97 -2.50 1.32 1.25 7.53 -2.06
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 0.41 -0.84 -1.34
2 K_H BH3PH3 H2 1 -1 -1 40.4 0.10 0.91 1.02
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 1.28 1.65 1.76
4 K_F BF3PMe3 H2 1 -1 -1 18.5 3.16 0.24 -1.12
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 5.85 4.15 0.41
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 9.54 2.30 -0.43
-2.07 -4.75
-3.62 -3.30
-1.34 -4.22
-2.17 1.34
0.78 -5.26
-3.85 1.83
MD 2.07 -0.32 -1.17
MAD 3.00 1.99 2.23
RMSD 4.17 2.35 2.76