back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to NBPRC main page   back to M062X main page

NBPRC results

Density functional: M062X

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)
1 nh3 bh3 nh3-bh3 -1 -1 1 -32.1 0.05 0.05
2 nh3-bh3 nh2-bh2 h2 -1 1 1 -0.2 -0.41 -0.41
3 nh2-bh2 nh-bh h2 -1 1 1 37.6 1.30 1.30
4 nh2-bh2 cbut -2 1 -19.5 -0.68 -0.72
5 nh2-bh2 bz h2 -3 1 3 -48.9 -1.41 -1.49
6 nh2-bh2 ch -3 1 -46.1 -0.37 -0.58
7 BH3PH3 BH3 PH3 1 -1 -1 -25.2 0.52 0.50
8 K_H BH3PH3 H2 1 -1 -1 40.4 -0.18 -0.20
9 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 1.47 1.23
10 K_F BF3PMe3 H2 1 -1 -1 18.5 -1.06 -1.12
11 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 2.21 1.93
12 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 -1.81 -1.91
MD -0.03 -0.12
MAD 0.96 0.95
RMSD 1.16 1.13