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ALKBDE10 results

Density functional: DSD-PBEB95

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 -0.49 -0.34
2 beo be o -1 1 1 106.6 0.25 0.48
3 cao ca o -1 1 1 96.2 -0.54 0.08
4 hf h f -1 1 1 142.1 -2.95 -2.92
5 kf k f -1 1 1 117.5 -3.23 -2.99
6 lif li f -1 1 1 139.2 -5.29 -5.17
7 lio li o -1 1 1 82.5 -3.32 -3.14
8 mgo mg o -1 1 1 62.2 -3.89 -3.51
9 mgs mg s -1 1 1 56.7 -6.26 -4.90
10 nao na o -1 1 1 65.2 -6.38 -6.13
MD -3.21 -2.85
MAD 3.26 2.97
RMSD 3.92 3.58