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NBPRC results

Density functional: BPBE

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 0.29 -1.42 -1.99
2 nh3-bh3 nh2-bh2 h2 -1 1 1 -0.2 -0.64 0.45 0.79
3 nh2-bh2 nh-bh h2 -1 1 1 37.6 -0.99 -0.46 -0.15
4 nh2-bh2 cbut -2 1 -19.5 4.52 0.45 -0.60
5 nh2-bh2 bz h2 -3 1 3 -48.9 5.39 2.94 0.52
6 nh2-bh2 ch -3 1 -46.1 12.53 2.13 0.05
7 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -2.52 -4.09 -5.74
8 K_H BH3PH3 H2 1 -1 -1 40.4 -0.28 -1.67 -1.99
9 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 2.76 -1.41 -2.84
10 K_F BF3PMe3 H2 1 -1 -1 18.5 5.87 1.73 4.41
11 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 9.93 0.29 -2.79
12 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 1.85 0.26 3.04
MD 3.23 -0.07 -0.61
MAD 3.96 1.44 2.08
RMSD 5.46 1.84 2.69