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NBPRC results

Density functional: DSD-BLYP

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 1.82 1.40 1.17
2 nh3-bh3 nh2-bh2 h2 -1 1 1 -0.2 -0.83 -0.56 -0.47
3 nh2-bh2 nh-bh h2 -1 1 1 37.6 -0.04 0.09 0.16
4 nh2-bh2 cbut -2 1 -19.5 3.76 2.75 2.19
5 nh2-bh2 bz h2 -3 1 3 -48.9 2.97 2.36 1.11
6 nh2-bh2 ch -3 1 -46.1 7.12 4.57 3.45
7 BH3PH3 BH3 PH3 1 -1 -1 -25.2 1.38 0.99 0.10
8 K_H BH3PH3 H2 1 -1 -1 40.4 -0.25 -0.64 -0.59
9 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 1.65 0.65 -0.28
10 K_F BF3PMe3 H2 1 -1 -1 18.5 0.32 -0.86 0.23
11 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 3.94 1.53 -0.40
12 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 -0.72 -1.35 0.39
MD 1.76 0.91 0.59
MAD 2.07 1.48 0.88
RMSD 2.86 1.89 1.30