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NBPRC results

Density functional: r2SCAN-3c

Reference values and deviations (result - reference) of the respective functional in kcal/mol.

# Systems Stoichiometry Ref. r2SCAN-3c
1 nh3 bh3 nh3-bh3 -1 -1 1 -32.1 -0.37
2 nh3-bh3 nh2-bh2 h2 -1 1 1 -0.2 0.19
3 nh2-bh2 nh-bh h2 -1 1 1 37.6 1.14
4 nh2-bh2 cbut -2 1 -19.5 1.78
5 nh2-bh2 bz h2 -3 1 3 -48.9 0.23
6 nh2-bh2 ch -3 1 -46.1 3.62
7 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -2.35
8 K_H BH3PH3 H2 1 -1 -1 40.4 2.16
9 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 -1.98
10 K_F BF3PMe3 H2 1 -1 -1 18.5 4.43
11 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 -0.05
12 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 3.04
MD 0.99
MAD 1.78
RMSD 2.25