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NBPRC results

Density functional: B2PLYP

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 2.11 1.48 1.28
2 nh3-bh3 nh2-bh2 h2 -1 1 1 -0.2 -1.28 -0.88 -0.78
3 nh2-bh2 nh-bh h2 -1 1 1 37.6 -0.39 -0.21 -0.10
4 nh2-bh2 cbut -2 1 -19.5 5.46 3.95 3.55
5 nh2-bh2 bz h2 -3 1 3 -48.9 4.17 3.24 2.22
6 nh2-bh2 ch -3 1 -46.1 10.33 6.48 5.66
7 BH3PH3 BH3 PH3 1 -1 -1 -25.2 1.62 1.04 0.34
8 K_H BH3PH3 H2 1 -1 -1 40.4 -0.28 -0.85 -0.88
9 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 2.20 0.63 -0.01
10 K_F BF3PMe3 H2 1 -1 -1 18.5 0.55 -1.13 0.10
11 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 6.04 2.38 0.98
12 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 -1.08 -1.98 -0.42
MD 2.45 1.18 0.99
MAD 2.96 2.02 1.36
RMSD 4.14 2.65 2.12