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NBPRC results

Density functional: B97-1

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.

# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 nh3 bh3 nh3-bh3 -1 -1 1 -32.1 0.26 -0.72 -0.88
2 nh3-bh3 nh2-bh2 h2 -1 1 1 -0.2 0.65 1.29 1.27
3 nh2-bh2 nh-bh h2 -1 1 1 37.6 2.59 2.88 2.93
4 nh2-bh2 cbut -2 1 -19.5 3.10 0.82 0.35
5 nh2-bh2 bz h2 -3 1 3 -48.9 6.36 5.05 3.00
6 nh2-bh2 ch -3 1 -46.1 7.91 2.31 1.32
7 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -0.78 -1.64 -3.04
8 K_H BH3PH3 H2 1 -1 -1 40.4 -1.59 -2.47 -2.22
9 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 1.74 -0.24 -1.81
10 K_F BF3PMe3 H2 1 -1 -1 18.5 1.85 -0.80 1.70
11 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 6.22 1.02 -1.96
12 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 -1.56 -2.90 0.51
MD 2.23 0.38 0.10
MAD 2.89 1.85 1.75
RMSD 3.77 2.25 1.96