back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to NBPRC main page   back to B1B95 main page

NBPRC results

Density functional: B1B95

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 -0.86 -1.97 -2.08
2 nh3-bh3 nh2-bh2 h2 -1 1 1 -0.2 0.13 0.86 0.84
3 nh2-bh2 nh-bh h2 -1 1 1 37.6 0.42 0.75 0.82
4 nh2-bh2 cbut -2 1 -19.5 0.88 -1.76 -2.04
5 nh2-bh2 bz h2 -3 1 3 -48.9 2.46 0.90 -0.84
6 nh2-bh2 ch -3 1 -46.1 7.12 0.52 -0.06
7 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -1.97 -2.97 -4.09
8 K_H BH3PH3 H2 1 -1 -1 40.4 0.09 -0.93 -0.76
9 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 2.41 -0.10 -1.25
10 K_F BF3PMe3 H2 1 -1 -1 18.5 1.39 -1.69 0.88
11 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 7.16 0.96 -1.47
12 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 -0.67 -2.30 0.87
MD 1.55 -0.64 -0.76
MAD 2.13 1.31 1.33
RMSD 3.19 1.53 1.66