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ALKBDE10 results

Density functional: DSD-PBEP86

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 1.34 1.52
2 beo be o -1 1 1 106.6 2.05 2.32
3 cao ca o -1 1 1 96.2 0.40 1.14
4 hf h f -1 1 1 142.1 -2.72 -2.69
5 kf k f -1 1 1 117.5 -3.22 -2.95
6 lif li f -1 1 1 139.2 -4.63 -4.49
7 lio li o -1 1 1 82.5 -2.90 -2.68
8 mgo mg o -1 1 1 62.2 -1.34 -0.89
9 mgs mg s -1 1 1 56.7 -7.05 -5.51
10 nao na o -1 1 1 65.2 -6.20 -5.91
MD -2.43 -2.01
MAD 3.19 3.01
RMSD 3.79 3.44