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ALKBDE10 results

Density functional: B97-D3

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. D3(0) D3(BJ)
1 bef be f -1 1 1 138.7 -4.05 -3.35
2 beo be o -1 1 1 106.6 4.41 5.37
3 cao ca o -1 1 1 96.2 20.66 21.91
4 hf h f -1 1 1 142.1 0.41 0.66
5 kf k f -1 1 1 117.5 8.86 9.13
6 lif li f -1 1 1 139.2 0.29 0.67
7 lio li o -1 1 1 82.5 0.46 0.99
8 mgo mg o -1 1 1 62.2 -1.22 -0.15
9 mgs mg s -1 1 1 56.7 -7.44 -5.28
10 nao na o -1 1 1 65.2 3.02 3.47
MD 2.54 3.34
MAD 5.08 5.10
RMSD 7.79 8.03