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NBPRC results

Density functional: PWPB95

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 -0.40 -0.83 -0.75
2 nh3-bh3 nh2-bh2 h2 -1 1 1 -0.2 0.34 0.62 0.53
3 nh2-bh2 nh-bh h2 -1 1 1 37.6 0.57 0.70 0.67
4 nh2-bh2 cbut -2 1 -19.5 0.62 -0.41 -0.26
5 nh2-bh2 bz h2 -3 1 3 -48.9 2.64 2.00 1.51
6 nh2-bh2 ch -3 1 -46.1 4.32 1.67 2.02
7 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -0.71 -1.11 -1.39
8 K_H BH3PH3 H2 1 -1 -1 40.4 -0.77 -1.17 -1.03
9 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 1.34 0.23 0.01
10 K_F BF3PMe3 H2 1 -1 -1 18.5 -0.24 -1.44 -0.37
11 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 4.25 1.71 1.00
12 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 -1.26 -1.93 -0.66
MD 0.89 0.00 0.11
MAD 1.45 1.15 0.85
RMSD 2.02 1.29 1.01