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NBPRC results

Density functional: HISS

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 -1.95 -2.47 -2.52
2 nh3-bh3 nh2-bh2 h2 -1 1 1 -0.2 3.39 3.72 3.70
3 nh2-bh2 nh-bh h2 -1 1 1 37.6 7.18 7.34 7.34
4 nh2-bh2 cbut -2 1 -19.5 -2.12 -3.42 -3.64
5 nh2-bh2 bz h2 -3 1 3 -48.9 5.64 4.72 3.47
6 nh2-bh2 ch -3 1 -46.1 -0.99 -4.49 -5.03
7 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -3.45 -3.99 -4.76
8 K_H BH3PH3 H2 1 -1 -1 40.4 -2.28 -2.74 -2.71
9 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 -1.77 -3.47 -4.29
10 K_F BF3PMe3 H2 1 -1 -1 18.5 -0.97 -2.22 -1.08
11 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 1.09 -2.33 -5.54
12 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 -2.77 -3.45 -1.26
MD 0.08 -1.07 -1.36
MAD 2.80 3.70 3.78
RMSD 3.34 3.93 4.15