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NBPRC results

Density functional: X3LYP

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 2.46 1.34 0.96
2 nh3-bh3 nh2-bh2 h2 -1 1 1 -0.2 -1.60 -0.87 -0.73
3 nh2-bh2 nh-bh h2 -1 1 1 37.6 0.47 0.83 0.96
4 nh2-bh2 cbut -2 1 -19.5 8.14 5.59 4.61
5 nh2-bh2 bz h2 -3 1 3 -48.9 7.44 6.04 3.46
6 nh2-bh2 ch -3 1 -46.1 15.60 9.11 7.04
7 BH3PH3 BH3 PH3 1 -1 -1 -25.2 2.21 1.25 -0.40
8 K_H BH3PH3 H2 1 -1 -1 40.4 -0.79 -1.71 -1.79
9 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 3.09 0.72 -1.22
10 K_F BF3PMe3 H2 1 -1 -1 18.5 0.48 -1.99 -0.09
11 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 9.87 4.63 -0.29
12 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 -2.60 -3.53 -0.65
MD 3.73 1.78 0.99
MAD 4.56 3.13 1.85
RMSD 6.41 4.05 2.74