back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to ALKBDE10 main page   back to N12SX main page

ALKBDE10 results

Density functional: N12SX

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(BJ)
1 bef be f -1 1 1 138.7 1.86 2.03
2 beo be o -1 1 1 106.6 1.81 2.07
3 cao ca o -1 1 1 96.2 12.39 12.97
4 hf h f -1 1 1 142.1 -2.71 -2.68
5 kf k f -1 1 1 117.5 3.00 3.23
6 lif li f -1 1 1 139.2 -4.22 -4.09
7 lio li o -1 1 1 82.5 -1.55 -1.36
8 mgo mg o -1 1 1 62.2 -6.83 -6.44
9 mgs mg s -1 1 1 56.7 -0.69 0.53
10 nao na o -1 1 1 65.2 -1.75 -1.50
MD 0.13 0.48
MAD 3.68 3.69
RMSD 4.97 5.07