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NBPRC results

Density functional: BHLYP

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 3.12 2.21 1.70
2 nh3-bh3 nh2-bh2 h2 -1 1 1 -0.2 -0.74 -0.15 0.13
3 nh2-bh2 nh-bh h2 -1 1 1 37.6 4.22 4.49 4.72
4 nh2-bh2 cbut -2 1 -19.5 6.57 4.38 3.37
5 nh2-bh2 bz h2 -3 1 3 -48.9 7.38 5.97 4.16
6 nh2-bh2 ch -3 1 -46.1 12.68 7.01 4.99
7 BH3PH3 BH3 PH3 1 -1 -1 -25.2 3.77 2.90 1.61
8 K_H BH3PH3 H2 1 -1 -1 40.4 -0.66 -1.48 -1.66
9 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 2.93 0.51 -0.61
10 K_F BF3PMe3 H2 1 -1 -1 18.5 -1.47 -3.84 -2.24
11 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 7.61 2.19 -0.40
12 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 -4.20 -5.46 -3.12
MD 3.43 1.56 1.05
MAD 4.61 3.38 2.39
RMSD 5.68 3.97 2.88