back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to NBPRC main page   back to MN12SX main page

NBPRC results

Density functional: MN12SX

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.

2.71 -2.19 4.07 -0.45 5.72 -2.13
# Systems Stoichiometry Ref. without D3(BJ)
1 BH3PH3 BH3 PH3 1 -1 -1 -25.2 1.87 1.66
2 K_H BH3PH3 H2 1 -1 -1 40.4 -1.82 -1.70
3 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 1.37 1.43
4 K_F BF3PMe3 H2 1 -1 -1 18.5 1.73 1.18
5 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 -3.60 -4.35
6 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 5.18 3.63
2.29
-2.37
3.12
-0.60
3.30
-1.84
MD 1.04 0.48
MAD 2.74 2.29
RMSD 3.13 2.52